FMO DATABASE

FMODB ID: 89GNY

Calculation Name: 1TM0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TM0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YFD6

Base Structure: X-ray

Registration Date: 2023-09-22

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4622397.505238
FMO2-HF: Nuclear repulsion	4499069.199981
FMO2-HF: Total energy	-123328.305258
FMO2-MP2: Total energy	-123681.267883

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-1.443	1.404	0.028	-1.368	-1.507	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.019

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	SER	0	0.026	0.019	3.867	-0.604	1.794	-0.018	-1.275	-1.105	0.005
4	A	4	THR	0	0.000	0.006	6.103	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.923	0.965	8.987	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	-0.006	8.063	0.180	0.180	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.012	0.021	10.724	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.030	-0.033	11.754	0.174	0.174	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.004	-0.015	14.180	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.024	0.010	15.528	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.009	-0.002	17.707	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	CYS	0	0.007	0.019	19.215	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.009	0.022	22.963	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.073	0.006	25.778	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.818	-0.904	29.503	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.051	0.002	28.844	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.940	-0.977	27.733	0.096	0.096	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	21.909	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.032	-0.020	24.329	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.816	-0.890	19.167	0.201	0.201	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.005	0.014	20.587	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.021	-0.019	17.662	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.023	0.003	17.888	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.044	0.023	17.614	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.025	0.000	15.151	0.052	0.052	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.037	-0.023	15.937	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.008	0.009	18.944	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.001	0.000	21.947	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.011	0.006	25.093	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.019	0.009	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.040	0.009	29.582	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.917	-0.955	33.038	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.013	-0.003	35.585	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.050	0.037	31.418	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.006	-0.001	32.698	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.811	-0.927	33.765	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.016	0.008	29.197	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.032	-0.026	29.069	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.927	0.959	29.585	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.018	0.011	24.792	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.010	-0.027	23.520	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.025	-0.012	25.914	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.063	-0.023	28.573	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.872	-0.920	22.977	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.782	-0.857	24.051	0.061	0.061	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.083	-0.060	18.477	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.056	-0.032	18.169	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.872	0.890	19.217	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.016	0.026	19.715	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.055	-0.030	10.999	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.044	-0.031	15.563	0.044	0.044	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	0.009	17.394	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	0.013	18.699	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.918	0.983	17.150	-0.159	-0.159	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.040	-0.036	12.400	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.869	0.923	9.520	-0.314	-0.314	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.037	0.009	14.351	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.088	-0.025	17.717	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.053	0.015	20.496	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.037	-0.022	23.959	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.872	0.949	16.016	-0.231	-0.231	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.011	0.005	23.648	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.016	-0.023	19.530	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.027	-0.013	22.618	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.002	0.004	21.094	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.023	0.022	23.295	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.025	-0.026	24.434	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.002	-0.015	26.433	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	0.016	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.801	0.890	31.780	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.855	-0.900	35.410	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.016	-0.024	37.622	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.793	0.903	39.134	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.066	0.016	35.497	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.029	-0.002	33.210	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.007	-0.017	27.627	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.058	0.050	30.122	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.023	-0.026	27.531	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	-0.004	25.404	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.011	0.007	26.929	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.042	-0.019	21.639	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.833	-0.923	25.811	0.083	0.083	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.077	-0.042	25.672	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.021	0.004	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.779	-0.883	29.862	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.056	-0.040	27.751	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.005	0.019	30.354	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.024	0.000	32.955	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.014	0.015	34.483	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.023	-0.003	31.544	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.006	0.009	33.375	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.065	0.015	30.153	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.047	0.011	27.624	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.001	0.015	29.199	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.007	0.008	30.851	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	CYS	0	0.005	0.016	25.775	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.011	0.007	26.335	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.006	-0.021	27.617	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.010	-0.008	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.001	0.004	22.843	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.026	-0.005	25.278	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.013	-0.010	27.251	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.785	-0.898	25.532	0.100	0.100	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.092	-0.046	22.009	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.005	0.004	23.863	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.078	-0.028	22.816	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.022	-0.009	26.813	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.010	0.000	30.486	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.009	0.014	30.160	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.022	33.603	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.776	-0.863	35.613	0.061	0.061	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.052	-0.045	38.971	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.013	-0.008	39.337	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.020	-0.010	34.768	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.035	-0.022	37.737	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.037	0.001	31.916	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.017	-0.013	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.006	0.013	31.338	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.792	-0.926	33.301	0.036	0.036	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.010	0.024	32.685	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.012	-0.004	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.024	-0.024	34.510	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.015	-0.003	37.238	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.029	-0.011	37.551	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.016	-0.018	34.134	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.879	-0.922	37.784	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.015	-0.016	34.517	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.896	-0.941	37.882	0.041	0.041	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.007	-0.003	34.670	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.884	-0.953	36.593	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.050	-0.013	34.333	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.833	0.880	34.931	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.100	-0.052	34.499	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.018	0.004	31.607	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.791	0.861	28.469	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.010	0.011	30.564	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.873	-0.902	31.744	0.068	0.068	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.851	0.931	34.060	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.012	0.001	32.056	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.025	0.015	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.012	0.011	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.747	0.839	38.377	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.042	-0.033	39.071	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.058	0.028	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.004	-0.008	41.789	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.010	0.002	43.711	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.012	-0.028	45.551	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.052	0.010	47.490	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.837	-0.902	49.100	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.880	0.949	50.808	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.012	-0.008	52.272	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.849	-0.917	54.751	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.024	-0.011	54.315	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.005	-0.006	55.087	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.027	-0.018	49.373	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.867	-0.932	53.922	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.022	0.000	49.413	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.021	-0.021	49.370	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.024	0.001	50.479	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.001	-0.016	51.041	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.018	0.009	54.413	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.000	0.002	55.562	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.019	0.002	50.824	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.048	-0.034	54.885	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.030	-0.015	50.058	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.764	-0.858	50.436	0.025	0.025	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.021	-0.006	47.203	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.036	-0.002	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.012	0.007	40.098	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.058	0.014	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.018	0.001	38.373	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.721	-0.859	36.464	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.061	-0.037	39.044	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.016	0.005	37.580	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.019	-0.009	42.937	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.033	-0.014	45.440	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.020	-0.001	46.889	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.814	-0.920	48.449	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.008	-0.010	48.262	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.015	-0.007	50.018	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.037	-0.020	53.406	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.003	0.002	48.411	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.021	0.031	51.746	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.078	-0.059	51.190	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.904	0.931	42.226	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.011	0.037	46.984	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.877	-0.931	40.610	0.047	0.047	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.060	0.008	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.036	0.014	39.574	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.027	-0.022	40.239	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	0.001	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.946	0.988	35.608	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.938	-0.971	36.644	0.042	0.042	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.014	-0.002	40.815	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.026	0.004	44.239	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.862	-0.938	39.629	0.040	0.040	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.016	0.011	41.038	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.061	0.029	44.233	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.036	-0.030	46.043	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.848	0.921	39.539	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.025	-0.001	45.827	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.026	-0.018	48.825	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.768	0.897	49.817	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.028	0.040	47.897	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.056	-0.038	49.664	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.017	-0.017	51.170	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.798	-0.875	48.970	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.081	-0.051	47.781	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.042	0.023	44.218	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.022	-0.080	47.701	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.031	0.049	43.289	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.775	0.879	45.901	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.009	0.016	43.490	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.003	0.003	45.740	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.915	-0.972	43.575	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.796	0.903	38.326	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.855	-0.911	38.610	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.000	0.000	34.579	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.810	0.889	40.696	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.042	0.027	37.328	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.028	-0.002	41.999	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.012	-0.006	36.244	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.027	0.019	33.046	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.024	-0.015	39.218	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.051	-0.036	41.186	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.034	0.014	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.095	-0.059	44.737	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.859	-0.906	47.030	0.036	0.036	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.014	-0.023	49.892	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.027	0.000	49.369	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.029	-0.011	50.674	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.823	0.857	51.998	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.896	-0.927	49.898	0.035	0.035	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.014	0.015	54.335	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.819	-0.909	53.272	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.060	-0.034	48.064	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.015	0.009	49.848	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.060	0.030	45.982	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.010	-0.001	46.190	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.009	0.006	43.642	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.037	-0.041	40.746	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.045	-0.009	39.853	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.027	0.042	37.069	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.059	0.012	31.965	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	THR	0	0.026	0.012	34.627	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.056	0.031	35.546	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.014	-0.011	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	258	GLY	0	0.081	0.051	37.722	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	259	CYS	0	-0.030	-0.022	40.079	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	260	SER	0	0.017	0.008	41.183	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	261	ALA	0	-0.002	0.012	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.960	0.987	44.214	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	263	MET	0	-0.015	0.006	43.974	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	264	ALA	0	0.011	0.013	47.212	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	265	VAL	0	0.014	0.002	48.568	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	266	LEU	0	-0.034	-0.015	49.082	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	HIS	0	0.011	0.000	51.598	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.087	-0.029	53.204	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.820	0.876	53.860	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	270	GLY	0	-0.034	-0.007	56.867	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.048	-0.018	54.479	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	MET	0	0.021	0.009	48.486	0.001	0.001	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.858	0.925	54.269	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	274	ALA	0	0.024	0.006	52.747	0.001	0.001	0.000	0.000	0.000	0.000
265	A	275	GLY	0	-0.013	-0.002	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	GLU	-1	-0.799	-0.847	51.807	0.028	0.028	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.806	0.866	47.292	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	278	PHE	0	-0.002	-0.017	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	ILE	0	0.004	0.008	42.703	0.002	0.002	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.041	0.011	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	281	LYS	1	0.950	0.968	39.506	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	282	SER	0	0.012	-0.007	37.929	0.001	0.001	0.000	0.000	0.000	0.000
273	A	283	VAL	0	-0.035	0.007	34.009	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.060	-0.014	29.636	0.001	0.001	0.000	0.000	0.000	0.000
275	A	285	GLY	0	0.113	0.063	31.937	0.004	0.004	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.120	-0.049	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.872	-0.933	36.289	0.051	0.051	0.000	0.000	0.000	0.000
278	A	288	PHE	0	0.029	0.014	33.085	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.037	-0.021	38.457	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	290	CYS	0	-0.015	-0.013	40.560	0.002	0.002	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.930	0.970	43.169	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.006	0.019	45.940	0.001	0.001	0.000	0.000	0.000	0.000
283	A	293	ASP	-1	-0.791	-0.864	46.901	0.032	0.032	0.000	0.000	0.000	0.000
284	A	294	LYS	1	0.941	0.959	48.917	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	295	VAL	0	0.018	-0.003	50.647	0.001	0.001	0.000	0.000	0.000	0.000
286	A	296	LEU	0	-0.038	-0.007	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.942	-0.965	52.705	0.018	0.018	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.032	0.000	46.939	0.000	0.000	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.051	0.022	51.438	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	GLY	0	-0.037	-0.012	52.397	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	LYS	1	0.881	0.942	53.445	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	302	PRO	0	0.028	0.013	53.835	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	ALA	0	0.008	0.013	49.299	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ILE	0	-0.003	0.005	46.818	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	305	SER	0	-0.007	0.005	45.878	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.016	-0.015	42.458	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.020	-0.006	42.187	0.000	0.000	0.000	0.000	0.000	0.000
298	A	308	ILE	0	-0.022	-0.015	37.150	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.011	-0.017	38.158	0.001	0.001	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.005	0.000	35.187	0.000	0.000	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.847	0.921	33.014	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	312	ALA	0	0.037	0.017	28.064	0.002	0.002	0.000	0.000	0.000	0.000
303	A	313	TRP	0	-0.043	-0.012	26.149	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.048	0.013	20.726	0.004	0.004	0.000	0.000	0.000	0.000
305	A	315	THR	0	-0.072	-0.057	19.743	0.001	0.001	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.037	0.024	16.861	0.005	0.005	0.000	0.000	0.000	0.000
307	A	317	THR	0	0.001	0.012	13.603	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	318	SER	0	-0.061	-0.030	11.253	0.013	0.013	0.000	0.000	0.000	0.000
309	A	319	GLN	0	0.062	0.028	7.475	-0.159	-0.159	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.030	0.009	8.474	0.242	0.242	0.000	0.000	0.000	0.000
311	A	321	MET	0	-0.008	-0.020	4.875	0.184	0.613	0.047	-0.089	-0.387	0.000
312	A	322	LEU	0	-0.029	-0.019	7.552	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	323	ASP	-1	-0.742	-0.826	4.822	-1.398	-1.378	-0.001	-0.004	-0.015	0.000
314	A	324	PRO	0	0.022	-0.002	7.153	0.109	0.109	0.000	0.000	0.000	0.000
315	A	325	SER	0	-0.084	-0.052	7.862	0.084	0.084	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.844	-0.917	9.293	0.284	0.284	0.000	0.000	0.000	0.000
317	A	327	PRO	0	-0.009	-0.008	10.796	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	328	PHE	0	-0.035	-0.020	13.642	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	329	PRO	0	-0.001	-0.005	13.628	0.038	0.038	0.000	0.000	0.000	0.000
320	A	330	HIS	0	0.031	0.009	14.694	0.029	0.029	0.000	0.000	0.000	0.000
321	A	331	GLY	0	0.009	0.010	16.128	0.015	0.015	0.000	0.000	0.000	0.000
322	A	332	TYR	0	0.002	-0.001	16.142	-0.017	-0.017	0.000	0.000	0.000	0.000

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