FMO DATABASE

FMODB ID: NNZ2Q

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4625506.761221
FMO2-HF: Nuclear repulsion	4502176.613598
FMO2-HF: Total energy	-123330.147622
FMO2-MP2: Total energy	-123683.026668

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.
-1.586	1.23	0.028	-1.363	-1.48	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 : 0.033 / q_NPA : 0.020

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	0.001	-0.018	3.891	-0.434	1.934	-0.012	-1.268	-1.087	0.005
4	A	4	THR	0	-0.002	0.003	6.302	-0.194	-0.194	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.876	0.965	9.211	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.030	0.015	7.719	0.184	0.184	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	0.023	10.326	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.010	-0.018	11.494	0.198	0.198	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.001	-0.006	14.051	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.032	0.027	15.396	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.010	0.012	17.862	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.021	-0.013	19.161	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.012	0.018	22.936	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.056	0.004	26.000	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.764	-0.873	29.784	0.075	0.075	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.024	0.013	29.135	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.937	-0.976	28.175	0.104	0.104	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.002	22.229	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.026	-0.022	24.223	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.784	-0.872	19.333	0.216	0.216	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.005	-0.006	20.511	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.007	-0.008	17.430	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.010	-0.007	17.831	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.040	0.020	17.062	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.033	-0.016	14.694	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.025	-0.012	15.658	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.005	0.008	18.697	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.013	0.003	21.802	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.002	0.004	25.140	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.013	0.008	26.734	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.027	0.002	29.811	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.917	-0.963	33.082	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.002	0.000	35.734	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.024	0.007	31.165	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.001	0.004	32.582	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.824	-0.912	33.764	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.020	0.006	29.149	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.029	28.877	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.905	0.937	29.622	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.003	-0.002	24.910	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.026	-0.007	23.413	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.032	-0.013	25.876	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.043	-0.020	28.268	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.861	-0.910	22.754	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.770	-0.835	23.836	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.093	-0.072	18.461	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.075	-0.038	18.328	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.856	0.884	19.197	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.017	0.011	19.480	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.030	-0.024	10.909	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.019	-0.010	15.337	0.053	0.053	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.014	0.021	17.603	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.048	-0.009	18.617	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.922	0.986	17.105	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.044	-0.037	12.297	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.815	0.887	9.674	-0.298	-0.298	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.055	0.038	14.143	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.056	-0.031	17.794	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.028	0.000	20.812	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.017	-0.021	24.540	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.789	0.913	16.100	-0.258	-0.258	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.008	0.000	23.693	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.054	-0.027	19.663	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.017	-0.017	22.786	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.002	0.003	20.902	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.022	0.014	23.205	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.027	-0.018	24.295	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.006	-0.017	26.379	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.037	0.000	29.370	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.812	0.911	31.591	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.827	-0.900	35.566	0.032	0.032	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.033	-0.033	37.504	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.796	0.898	39.712	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.013	0.010	35.105	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.008	-0.007	33.301	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.016	-0.009	27.423	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.042	0.039	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.025	-0.029	27.594	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.015	0.006	25.478	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.004	0.006	26.795	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.043	-0.020	21.647	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.801	-0.887	25.637	0.092	0.092	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.057	-0.028	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.022	-0.005	26.969	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.776	-0.877	29.437	0.051	0.051	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.055	-0.049	27.959	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.007	0.025	30.558	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.015	-0.001	33.316	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.016	0.014	34.457	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.001	-0.021	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.011	0.005	33.017	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.063	0.030	29.864	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.052	0.024	27.331	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.015	0.007	29.278	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.010	0.022	31.084	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.022	0.002	25.953	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.017	0.006	26.337	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.006	-0.021	27.631	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.006	-0.011	27.133	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.006	22.938	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.035	-0.023	25.151	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.001	0.003	27.300	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.777	-0.885	25.312	0.112	0.112	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.074	-0.038	21.741	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.016	-0.004	23.825	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.075	-0.021	22.851	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.022	-0.016	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.005	-0.002	30.524	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.010	0.014	29.649	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.016	33.275	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.761	-0.872	35.091	0.069	0.069	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.056	-0.040	38.653	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.023	-0.012	38.896	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.024	0.001	34.503	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.033	-0.034	37.935	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.045	-0.006	31.664	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	0.001	36.562	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.009	0.007	31.392	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.739	-0.893	33.427	0.042	0.042	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.033	0.032	32.646	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.002	-0.002	31.865	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.003	-0.021	34.653	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.036	-0.014	37.331	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.026	-0.005	37.377	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.023	-0.010	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.857	-0.913	37.808	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.023	-0.018	34.436	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.875	-0.918	37.792	0.046	0.046	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	0.004	34.409	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.841	-0.909	36.445	0.058	0.058	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.085	-0.042	34.517	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.800	0.853	34.719	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.087	-0.046	34.132	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.025	0.013	31.080	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.737	0.841	28.483	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.082	0.022	30.274	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.866	-0.888	31.638	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.807	0.904	33.786	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.010	0.011	31.867	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.021	0.005	35.468	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.015	0.004	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.728	0.834	38.499	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.015	-0.031	39.091	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.040	0.025	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.004	0.004	41.671	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.018	-0.014	43.631	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.021	-0.028	45.742	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.049	0.015	47.811	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.805	-0.864	49.187	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.798	0.883	51.007	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.005	-0.002	52.410	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.817	-0.914	54.970	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.013	0.009	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.013	-0.018	54.530	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.027	-0.004	49.353	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.827	-0.880	53.741	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.028	-0.013	49.498	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.008	-0.024	49.629	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.013	0.014	50.264	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.032	-0.032	50.987	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.003	0.017	54.330	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.020	-0.034	55.511	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.024	0.004	50.912	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.050	-0.023	55.156	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.019	-0.015	50.011	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.784	-0.870	50.310	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.032	-0.029	47.330	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.013	-0.008	46.365	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.021	0.006	40.265	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.009	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.004	0.027	38.305	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.699	-0.831	36.151	0.053	0.053	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.042	-0.038	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.009	-0.007	37.474	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.002	-0.010	42.832	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.004	0.007	45.300	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.030	0.014	47.032	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.830	-0.913	48.604	0.034	0.034	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.049	0.008	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.011	-0.008	50.533	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.031	-0.025	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.032	-0.009	48.149	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.010	51.546	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.058	-0.041	50.671	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.885	0.920	42.588	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.011	0.021	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.784	-0.881	40.980	0.048	0.048	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.005	-0.001	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.034	0.002	39.938	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.021	-0.014	40.333	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	-0.006	41.962	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.862	0.933	35.632	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.812	-0.903	36.906	0.048	0.048	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.030	-0.001	41.221	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.030	0.009	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.810	-0.910	39.892	0.043	0.043	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.013	-0.003	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.058	0.031	44.460	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.029	-0.018	46.194	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.824	0.890	39.410	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.029	0.009	45.716	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.032	-0.039	48.903	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.781	0.895	49.600	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.004	0.017	48.494	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.026	-0.032	49.876	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.029	-0.020	51.236	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.799	-0.876	48.838	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.070	-0.044	47.577	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.004	0.004	44.373	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.006	-0.009	48.102	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.022	0.027	43.285	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.817	0.894	45.759	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	HIS	0	0.023	0.025	43.282	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.020	-0.013	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.908	-0.941	43.555	0.031	0.031	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.783	0.875	38.566	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.850	-0.905	38.608	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.003	-0.003	34.585	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.813	0.887	40.729	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.022	0.020	37.288	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.042	0.000	42.117	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.003	-0.010	36.060	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.033	0.019	33.212	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.070	-0.036	39.392	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.055	-0.041	41.056	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.043	0.028	42.991	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.102	-0.059	44.523	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.853	-0.921	46.947	0.040	0.040	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.008	-0.014	49.821	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.035	0.002	49.327	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.031	-0.023	50.504	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.769	0.825	51.973	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.890	-0.915	49.948	0.039	0.039	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.020	0.010	54.405	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.836	-0.887	53.702	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.016	-0.013	48.480	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.015	-0.004	49.753	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.045	-0.004	46.261	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.010	0.012	46.237	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.005	0.018	43.680	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.002	-0.021	41.218	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.054	-0.008	40.077	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.024	0.016	36.773	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.106	0.033	31.896	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	THR	0	-0.018	-0.002	34.485	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.045	0.030	35.664	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.022	-0.026	35.561	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	258	GLY	0	0.102	0.048	38.114	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	259	CYS	0	-0.036	-0.021	40.040	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	260	SER	0	0.013	0.019	41.116	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	261	ALA	0	0.008	0.013	42.621	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.854	0.922	44.302	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	263	MET	0	-0.002	0.001	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	264	ALA	0	-0.005	0.013	47.149	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	265	VAL	0	0.004	0.001	48.678	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	266	LEU	0	-0.010	-0.005	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	HIS	0	0.007	0.000	51.647	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.070	-0.030	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.798	0.885	54.170	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	270	GLY	0	-0.047	-0.019	56.655	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.015	-0.006	54.471	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	MET	0	-0.009	0.021	48.479	0.001	0.001	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.861	0.916	54.145	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	274	ALA	0	0.042	0.014	52.778	0.001	0.001	0.000	0.000	0.000	0.000
265	A	275	GLY	0	-0.031	-0.006	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	GLU	-1	-0.789	-0.855	51.344	0.032	0.032	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.825	0.880	47.189	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	278	PHE	0	0.011	-0.005	43.562	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	279	ILE	0	0.006	0.014	42.839	0.002	0.002	0.000	0.000	0.000	0.000
270	A	280	GLY	0	0.044	0.013	41.806	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	281	LYS	1	0.876	0.920	39.669	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	282	SER	0	0.038	0.018	37.892	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	VAL	0	-0.069	-0.017	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	284	LEU	0	0.023	0.014	29.578	0.000	0.000	0.000	0.000	0.000	0.000
275	A	285	GLY	0	0.066	0.032	31.831	0.005	0.005	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.092	-0.026	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.863	-0.934	36.336	0.056	0.056	0.000	0.000	0.000	0.000
278	A	288	PHE	0	-0.002	0.002	33.097	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	HIS	0	-0.045	-0.026	38.515	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	290	CYS	0	-0.034	-0.023	40.483	0.002	0.002	0.000	0.000	0.000	0.000
281	A	291	ARG	1	0.916	0.950	43.129	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.025	0.018	46.037	0.001	0.001	0.000	0.000	0.000	0.000
283	A	293	ASP	-1	-0.798	-0.874	46.716	0.037	0.037	0.000	0.000	0.000	0.000
284	A	294	LYS	1	0.935	0.965	48.343	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	295	VAL	0	0.010	0.009	50.341	0.001	0.001	0.000	0.000	0.000	0.000
286	A	296	LEU	0	-0.048	-0.017	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.948	-0.967	53.011	0.021	0.021	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.026	0.004	46.606	0.001	0.001	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.040	0.023	51.101	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	GLY	0	0.008	0.013	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	LYS	1	0.867	0.928	53.201	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	302	PRO	0	0.020	0.015	53.839	0.001	0.001	0.000	0.000	0.000	0.000
293	A	303	ALA	0	-0.005	-0.002	49.307	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ILE	0	-0.012	-0.009	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	305	SER	0	0.016	0.011	45.660	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.004	-0.012	42.524	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.025	0.000	41.794	0.000	0.000	0.000	0.000	0.000	0.000
298	A	308	ILE	0	0.001	-0.008	36.801	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.016	-0.026	38.260	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.001	0.000	35.089	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.839	0.911	32.951	-0.077	-0.077	0.000	0.000	0.000	0.000
302	A	312	ALA	0	0.038	0.016	28.285	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	TRP	0	-0.045	-0.016	25.938	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.056	0.028	20.451	0.005	0.005	0.000	0.000	0.000	0.000
305	A	315	THR	0	-0.058	-0.032	19.896	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.017	0.009	16.709	0.003	0.003	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.003	0.004	13.698	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	318	SER	0	-0.058	-0.022	11.114	0.016	0.016	0.000	0.000	0.000	0.000
309	A	319	GLN	0	0.051	0.012	7.051	-0.160	-0.160	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.027	0.007	8.753	0.195	0.195	0.000	0.000	0.000	0.000
311	A	321	MET	0	-0.015	-0.019	4.538	-0.085	0.363	0.040	-0.095	-0.393	0.000
312	A	322	LEU	0	-0.002	-0.003	7.607	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	323	ASP	-1	-0.726	-0.817	5.305	-1.536	-1.536	0.000	0.000	0.000	0.000
314	A	324	PRO	0	-0.015	-0.023	7.167	0.141	0.141	0.000	0.000	0.000	0.000
315	A	325	SER	0	-0.054	-0.029	8.474	0.027	0.027	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.811	-0.884	9.332	0.293	0.293	0.000	0.000	0.000	0.000
317	A	327	PRO	0	-0.010	-0.005	10.866	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	328	PHE	0	-0.010	-0.003	13.794	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	329	PRO	0	0.011	0.000	13.679	0.044	0.044	0.000	0.000	0.000	0.000
320	A	330	HIS	0	0.036	0.013	14.721	0.035	0.035	0.000	0.000	0.000	0.000
321	A	331	GLY	0	0.023	0.014	16.019	0.015	0.015	0.000	0.000	0.000	0.000
322	A	332	TYR	0	-0.033	-0.023	15.966	-0.023	-0.023	0.000	0.000	0.000	0.000

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