FMO DATABASE

FMODB ID: 7J87K

Calculation Name: 1XIP-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIP

Chain ID: A

ChEMBL ID:

UniProt ID: P40477

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	371
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6181825.121192
FMO2-HF: Nuclear repulsion	6039636.331936
FMO2-HF: Total energy	-142188.789256
FMO2-MP2: Total energy	-142610.086083

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.5	1.743	-0.006	-0.61	-0.627	-0.002

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	2	SER	0	0.004	0.007	3.845	0.314	1.557	-0.006	-0.610	-0.627	-0.002
4	A	3	SER	0	-0.062	-0.023	5.240	0.399	0.399	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.062	0.038	7.580	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.900	0.944	10.770	0.194	0.194	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.913	-0.975	13.661	0.018	0.018	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.887	-0.951	17.311	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.076	-0.035	19.559	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.011	-0.003	21.481	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.002	-0.028	24.946	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-1.003	-0.995	28.332	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.004	0.001	31.051	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	SER	0	0.013	0.004	34.646	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.956	-0.987	36.538	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.971	-0.979	38.570	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.017	-0.011	34.783	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.037	-0.005	38.894	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.023	-0.015	36.257	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.971	0.980	41.951	0.019	0.019	0.000	0.000	0.000	0.000
21	A	20	PHE	0	0.011	-0.002	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.061	-0.038	46.659	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.013	0.016	48.099	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.018	-0.014	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.862	0.945	49.213	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.010	0.015	49.508	0.000	0.000	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.024	-0.011	47.542	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.085	-0.051	46.992	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	PRO	0	0.015	0.015	49.907	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.101	0.057	47.102	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	PHE	0	-0.005	-0.013	42.646	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.054	-0.026	45.469	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.830	-0.926	42.445	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.952	0.987	41.627	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.021	-0.014	38.711	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.015	-0.003	38.439	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.024	0.021	31.062	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.046	-0.036	32.765	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.037	-0.011	30.283	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.032	-0.015	32.419	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.021	-0.007	32.746	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.026	-0.035	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.008	-0.018	39.739	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.810	-0.889	39.812	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.001	-0.010	41.653	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.017	0.014	42.765	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.051	-0.003	43.016	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.054	-0.017	46.399	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.920	0.946	46.998	0.031	0.031	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.034	0.037	49.233	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.030	-0.008	48.635	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.015	0.007	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.018	0.010	44.180	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.005	-0.009	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.020	-0.008	43.554	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	SER	0	0.022	0.002	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.053	0.042	45.295	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.025	-0.017	46.245	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.959	1.009	47.982	0.010	0.010	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.000	-0.006	47.091	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.027	-0.021	48.251	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.039	0.021	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.001	-0.017	50.413	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.901	-0.960	51.325	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.009	0.007	47.313	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.008	0.001	50.995	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.000	-0.001	53.729	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.008	0.019	47.592	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.971	0.995	50.166	0.022	0.022	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.854	-0.926	51.628	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	HIS	0	-0.104	-0.051	53.100	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.005	0.009	49.050	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.058	-0.042	51.140	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.065	-0.031	53.573	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.860	-0.955	56.857	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.083	-0.036	59.377	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	THR	0	-0.013	-0.002	58.006	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.017	0.011	58.380	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.042	0.028	52.075	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.068	-0.022	56.701	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.042	0.007	51.873	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.883	0.941	54.494	0.017	0.017	0.000	0.000	0.000	0.000
83	A	82	TRP	0	0.016	-0.003	49.352	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.938	-0.972	52.607	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.937	0.982	51.020	0.013	0.013	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.898	-0.943	50.890	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.130	-0.077	46.405	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	PRO	0	0.017	0.002	46.507	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.876	-0.943	40.735	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.040	-0.018	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.025	0.014	35.252	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	PHE	0	0.002	0.008	35.290	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.024	0.020	38.480	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.009	-0.014	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	PHE	0	-0.045	0.008	41.128	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	HIS	0	-0.035	-0.022	40.324	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.011	0.015	42.996	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.906	-0.966	45.692	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.005	-0.006	46.029	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.003	0.001	44.935	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.046	-0.021	40.124	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.038	0.003	42.534	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.003	-0.004	38.730	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.008	0.007	40.434	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.985	0.995	34.380	0.006	0.006	0.000	0.000	0.000	0.000
106	A	105	ASN	0	-0.015	-0.021	37.875	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.018	-0.001	40.569	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.027	0.028	39.444	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.027	-0.023	42.065	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.034	0.004	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.055	-0.004	46.957	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.892	-0.948	49.331	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.045	-0.033	48.157	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.947	-0.973	52.340	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.975	-0.977	55.103	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.020	-0.012	53.355	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.019	-0.008	55.675	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.994	-0.988	54.051	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.016	-0.002	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.942	0.964	49.766	0.019	0.019	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.019	0.009	46.158	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.089	-0.043	42.794	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.019	-0.028	40.016	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	SER	0	0.014	0.011	42.091	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.001	0.012	36.722	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.936	-0.973	35.957	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.865	0.933	34.104	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.007	0.008	35.028	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	0.012	0.016	32.705	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.015	0.011	28.195	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	GLN	0	0.011	0.019	27.079	0.003	0.003	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.019	0.018	31.073	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	1.005	1.002	29.501	0.052	0.052	0.000	0.000	0.000	0.000
134	A	133	ASN	0	0.020	0.018	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.024	0.011	31.131	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	135	ASN	0	-0.025	-0.021	33.716	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.019	-0.007	36.619	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	THR	0	0.017	-0.002	33.433	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.013	0.010	34.607	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.019	-0.006	27.860	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ILE	0	0.024	0.004	30.803	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.009	0.017	25.462	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	142	ASN	0	0.015	0.001	28.935	0.008	0.008	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.010	-0.002	28.896	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.035	-0.019	29.120	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	ASN	0	-0.055	-0.031	23.990	0.007	0.007	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.857	-0.936	24.985	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.017	-0.006	23.945	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.016	0.010	26.918	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.003	-0.005	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.011	0.002	32.212	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.863	-0.932	35.966	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.030	-0.002	38.003	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.923	0.965	40.813	0.042	0.042	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.090	-0.047	40.746	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.966	0.983	41.440	0.028	0.028	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.032	0.006	38.992	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	THR	0	0.002	-0.017	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.951	0.987	30.797	0.064	0.064	0.000	0.000	0.000	0.000
160	A	159	GLN	0	0.040	-0.002	28.607	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.073	-0.028	25.711	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.025	0.011	21.668	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	162	GLN	0	0.024	0.002	22.049	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	ASN	0	-0.042	-0.016	19.836	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.026	0.029	20.092	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.024	-0.030	20.518	0.006	0.006	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.041	0.046	21.592	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	PHE	0	-0.018	-0.025	21.600	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.740	-0.853	23.465	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.014	-0.016	24.429	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.023	0.015	26.347	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.061	-0.053	28.622	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	SER	0	-0.019	-0.007	27.892	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.022	0.036	20.093	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.021	-0.011	22.822	0.014	0.014	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.024	0.020	19.415	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.023	-0.025	18.319	0.022	0.022	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.030	0.028	15.865	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.001	-0.001	14.993	0.021	0.021	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.940	0.955	16.880	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.906	-0.933	13.084	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.813	0.910	12.869	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.048	-0.014	10.845	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	183	PHE	0	0.041	0.005	11.902	0.029	0.029	0.000	0.000	0.000	0.000
185	A	184	GLN	0	-0.039	-0.033	13.140	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	185	SER	0	0.026	0.039	15.757	0.042	0.042	0.000	0.000	0.000	0.000
187	A	186	PHE	0	-0.011	-0.008	18.164	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.017	0.004	21.117	0.008	0.008	0.000	0.000	0.000	0.000
189	A	188	TRP	0	0.004	0.004	23.986	0.008	0.008	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.971	0.950	27.041	0.085	0.085	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.087	-0.039	30.670	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.038	0.024	31.531	0.004	0.004	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.981	-0.980	29.539	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	193	MET	0	-0.026	-0.022	23.756	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.950	-0.960	23.250	-0.133	-0.133	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.885	0.947	15.384	0.214	0.214	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.025	-0.006	18.310	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.010	-0.014	13.290	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.897	-0.968	11.246	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.042	-0.009	8.289	-0.168	-0.168	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.089	0.037	6.472	0.141	0.141	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.039	0.030	7.890	-0.157	-0.157	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.033	-0.003	6.437	0.125	0.125	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.037	0.009	5.645	0.195	0.195	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.934	-0.975	7.365	0.297	0.297	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.043	-0.024	10.127	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.944	-0.980	9.113	0.243	0.243	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-1.025	-0.995	11.229	0.305	0.305	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.035	-0.006	13.698	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	209	PRO	0	0.056	0.042	15.664	0.005	0.005	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.019	0.002	15.560	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.974	-1.007	17.992	0.102	0.102	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.953	-0.972	20.867	0.090	0.090	0.000	0.000	0.000	0.000
214	A	213	TYR	0	-0.062	-0.031	18.081	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	214	SER	0	0.051	0.018	18.181	0.003	0.003	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.054	-0.020	17.505	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.044	-0.014	19.256	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.044	-0.030	21.130	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	218	VAL	0	0.065	0.033	18.624	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.072	-0.030	21.255	0.010	0.010	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.023	-0.019	21.887	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	221	LEU	0	-0.033	-0.018	22.194	0.013	0.013	0.000	0.000	0.000	0.000
223	A	222	SER	0	0.020	0.014	22.726	0.003	0.003	0.000	0.000	0.000	0.000
224	A	223	PRO	0	-0.018	-0.026	22.255	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	224	GLN	0	-0.052	-0.029	18.538	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.863	-0.925	17.860	-0.195	-0.195	0.000	0.000	0.000	0.000
227	A	226	PHE	0	-0.034	-0.037	16.281	0.007	0.007	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.007	0.020	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.019	-0.017	17.086	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.003	-0.002	19.097	0.009	0.009	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.003	-0.009	14.839	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.076	0.026	20.007	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	ASN	0	0.039	0.050	22.908	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.005	-0.012	24.306	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.015	-0.003	26.557	0.002	0.002	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.011	0.001	30.220	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.971	-0.993	32.727	0.009	0.009	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.137	-0.079	35.624	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.872	-0.942	35.930	0.023	0.023	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.998	-0.983	38.291	0.009	0.009	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.975	-0.980	38.580	0.018	0.018	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.038	-0.021	33.482	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.020	-0.007	32.700	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.046	-0.041	28.897	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.884	-0.936	24.950	0.046	0.046	0.000	0.000	0.000	0.000
246	A	245	GLN	0	-0.003	-0.028	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.868	0.939	19.003	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	247	MET	0	0.021	0.017	20.377	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	TYR	0	-0.018	-0.015	15.651	0.003	0.003	0.000	0.000	0.000	0.000
250	A	249	ILE	0	0.014	0.009	18.198	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.040	-0.028	13.310	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.967	0.996	15.227	0.147	0.147	0.000	0.000	0.000	0.000
253	A	252	HIS	0	-0.040	-0.024	11.812	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.008	0.002	13.700	0.048	0.048	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.975	-0.993	13.125	-0.483	-0.483	0.000	0.000	0.000	0.000
256	A	255	GLY	0	-0.014	0.001	11.486	-0.055	-0.055	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.046	-0.018	8.438	-0.286	-0.286	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.021	0.020	9.162	0.193	0.193	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.061	-0.037	9.383	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	259	PHE	0	0.007	0.001	9.984	0.040	0.040	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.045	-0.023	13.258	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.777	-0.887	16.359	0.030	0.030	0.000	0.000	0.000	0.000
263	A	262	THR	0	-0.016	-0.018	18.973	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	263	PHE	0	-0.026	-0.004	22.066	0.007	0.007	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.809	-0.883	25.519	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.058	-0.032	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	266	THR	0	-0.059	-0.046	27.089	0.002	0.002	0.000	0.000	0.000	0.000
268	A	267	PRO	0	0.099	0.051	28.730	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.032	-0.008	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.019	-0.001	30.389	0.005	0.005	0.000	0.000	0.000	0.000
271	A	270	GLY	0	-0.016	0.001	33.367	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	GLN	0	0.019	-0.011	35.067	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.002	0.014	37.157	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.044	0.040	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.860	0.930	33.502	0.009	0.009	0.000	0.000	0.000	0.000
276	A	275	PHE	0	0.000	0.007	27.694	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	PRO	0	0.030	0.027	26.565	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	TYR	0	-0.006	-0.012	27.831	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	278	MET	0	0.005	0.028	25.484	0.004	0.004	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.076	-0.072	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	280	LYS	1	0.933	0.965	27.049	0.078	0.078	0.000	0.000	0.000	0.000
282	A	281	VAL	0	-0.034	-0.001	30.823	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	THR	0	-0.026	-0.017	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.029	-0.013	33.012	0.003	0.003	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.022	-0.020	33.199	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.029	0.008	34.813	0.003	0.003	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.055	-0.019	36.126	0.003	0.003	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.040	0.024	32.662	0.002	0.002	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.931	-0.979	32.054	-0.072	-0.072	0.000	0.000	0.000	0.000
290	A	289	PRO	0	-0.084	-0.054	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.936	-0.961	28.808	-0.107	-0.107	0.000	0.000	0.000	0.000
292	A	291	ALA	0	-0.022	0.009	29.694	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	292	ASN	0	-0.021	-0.020	28.534	0.005	0.005	0.000	0.000	0.000	0.000
294	A	293	VAL	0	0.020	0.030	30.149	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	294	ASN	0	-0.043	-0.038	27.878	0.002	0.002	0.000	0.000	0.000	0.000
296	A	295	VAL	0	0.027	0.019	30.741	0.002	0.002	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.028	-0.024	27.032	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.079	0.040	30.897	0.004	0.004	0.000	0.000	0.000	0.000
299	A	298	SER	0	0.051	0.038	28.898	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.061	-0.058	31.110	0.002	0.002	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.026	-0.008	29.909	0.004	0.004	0.000	0.000	0.000	0.000
302	A	301	SER	0	0.017	0.011	31.406	0.002	0.002	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.059	0.009	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.932	-0.963	33.501	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.071	-0.031	33.715	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	305	SER	0	0.014	0.009	29.893	0.001	0.001	0.000	0.000	0.000	0.000
307	A	306	ILE	0	0.002	-0.007	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	307	TRP	0	0.013	0.034	22.256	0.002	0.002	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.736	-0.889	28.307	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.063	-0.033	26.239	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.815	0.902	23.824	0.053	0.053	0.000	0.000	0.000	0.000
312	A	311	GLN	0	-0.005	-0.003	23.632	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.034	0.032	25.345	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	313	ILE	0	-0.026	-0.011	27.824	0.002	0.002	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.921	-0.959	31.525	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	315	PRO	0	0.012	-0.002	34.086	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	316	SER	0	0.029	0.017	37.724	0.002	0.002	0.000	0.000	0.000	0.000
318	A	317	GLN	0	-0.019	-0.022	39.669	0.002	0.002	0.000	0.000	0.000	0.000
319	A	318	ASP	-1	-0.884	-0.955	40.745	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.083	-0.029	42.274	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.948	-0.965	41.095	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.911	0.959	36.562	0.012	0.012	0.000	0.000	0.000	0.000
323	A	322	ALA	0	-0.048	-0.005	38.143	0.001	0.001	0.000	0.000	0.000	0.000
324	A	323	VAL	0	0.048	0.017	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.139	0.000	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	PRO	0	-0.048	-0.002	40.904	0.001	0.001	0.000	0.000	0.000	0.000
327	A	326	ILE	0	0.081	0.051	43.050	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	SER	0	-0.061	-0.024	44.762	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.950	-0.992	46.851	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-1.026	-0.999	49.820	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	330	THR	0	-0.067	-0.051	45.810	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	ASP	-1	-0.953	-0.971	47.276	0.003	0.003	0.000	0.000	0.000	0.000
333	A	332	LYS	1	0.860	0.952	41.609	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	333	ASP	-1	-0.819	-0.906	39.021	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	334	THR	0	-0.104	-0.059	40.435	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	ASN	0	0.031	-0.051	35.689	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	PRO	0	-0.024	-0.001	34.871	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.062	-0.044	36.480	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	GLY	0	0.002	-0.007	37.445	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.013	0.002	35.393	0.002	0.002	0.000	0.000	0.000	0.000
341	A	340	ALA	0	-0.007	0.005	37.833	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	341	VAL	0	0.026	0.009	37.782	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.798	-0.860	40.756	-0.026	-0.026	0.000	0.000	0.000	0.000
344	A	343	VAL	0	-0.013	-0.023	42.482	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	VAL	0	-0.034	-0.019	45.370	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.033	-0.017	48.952	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	SER	0	-0.049	-0.033	51.164	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	GLY	0	-0.013	-0.006	53.737	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	NME	0	-0.008	0.005	54.806	0.000	0.000	0.000	0.000	0.000	0.000
350	A	361	ACE	0	-0.035	-0.031	47.962	0.000	0.000	0.000	0.000	0.000	0.000
351	A	362	LEU	0	-0.028	-0.015	44.081	0.000	0.000	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.030	0.034	40.161	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	LEU	0	-0.038	-0.016	42.733	0.001	0.001	0.000	0.000	0.000	0.000
354	A	365	VAL	0	0.044	0.025	37.952	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	366	TYR	0	-0.047	-0.054	40.973	0.003	0.003	0.000	0.000	0.000	0.000
356	A	367	ILE	0	0.031	0.007	38.123	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.013	-0.009	40.520	0.002	0.002	0.000	0.000	0.000	0.000
358	A	369	ASN	0	0.084	0.054	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	370	ASN	0	0.054	0.023	40.132	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.865	-0.960	41.975	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	372	GLY	0	0.015	0.019	44.967	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	SER	0	-0.005	-0.010	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	374	LEU	0	0.012	0.005	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	375	GLN	0	0.031	0.007	41.685	0.001	0.001	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.025	-0.009	44.053	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	377	VAL	0	0.019	0.019	40.845	0.001	0.001	0.000	0.000	0.000	0.000
367	A	378	GLY	0	-0.019	-0.011	42.643	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	379	LEU	0	-0.008	0.011	36.818	0.001	0.001	0.000	0.000	0.000	0.000
369	A	380	PHE	0	-0.037	-0.030	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	381	HIS	0	-0.031	-0.010	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	382	NME	0	0.055	0.026	37.756	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )