FMO DATABASE

FMODB ID: 43Z9N

Calculation Name: 1XIP-A-Xray372

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: 2023-06-20

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6160491.212043
FMO2-HF: Nuclear repulsion	6018641.100627
FMO2-HF: Total energy	-141850.111416
FMO2-MP2: Total energy	-142270.271845

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:ALA)

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

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.
-0.015	1.797	-0.015	-0.762	-1.033	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.030

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	-0.045	-0.021	3.847	0.136	1.377	-0.015	-0.634	-0.592	0.001
4	A	4	LEU	0	0.037	0.031	6.186	0.159	0.159	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.898	0.939	9.745	0.599	0.599	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.890	-0.953	12.486	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.883	-0.942	16.242	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.081	-0.040	17.962	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.031	-0.012	19.909	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.002	-0.041	23.438	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.969	-0.979	26.668	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.010	0.005	29.139	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.006	-0.001	32.513	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.905	-0.931	34.347	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.946	-0.978	35.710	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.020	0.002	31.627	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.031	0.003	36.147	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.025	-0.013	33.506	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.945	0.972	39.238	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.021	0.003	42.912	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.047	-0.035	44.116	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.014	0.016	45.441	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.027	-0.012	43.023	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.847	0.931	46.727	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.006	0.012	46.995	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.020	-0.010	44.598	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.039	44.345	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.011	0.013	47.535	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.093	0.063	45.039	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.013	-0.001	40.407	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.054	-0.029	43.599	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.760	-0.861	40.971	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.958	0.989	40.293	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.008	-0.002	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.029	-0.016	36.332	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.029	0.022	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.038	-0.034	30.746	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.034	-0.011	27.912	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.041	-0.015	30.068	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.007	0.003	29.627	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.016	-0.036	33.731	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.012	-0.016	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.807	-0.886	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.001	-0.016	38.226	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.009	0.016	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.048	-0.012	38.865	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.040	-0.011	42.077	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.815	0.883	43.752	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.011	0.030	45.149	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.040	-0.015	44.808	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.018	0.005	42.895	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.004	0.000	41.288	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.019	0.007	41.283	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.024	-0.012	40.836	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.016	-0.012	41.052	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.053	0.038	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.048	-0.018	43.945	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.857	0.940	45.642	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.005	-0.008	44.273	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.026	-0.026	45.277	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.031	0.024	45.327	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.004	-0.016	47.071	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.878	-0.956	47.890	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.003	0.011	43.350	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.002	-0.019	47.459	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.018	-0.004	50.134	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.017	44.547	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.974	0.986	46.849	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.831	-0.906	48.388	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.100	-0.046	50.153	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.009	0.002	46.209	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.051	-0.039	48.233	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.068	-0.026	50.687	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.828	-0.927	54.068	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.094	-0.046	56.650	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.006	0.011	54.728	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.004	-0.002	55.434	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.038	0.026	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.060	-0.018	53.732	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.037	0.007	49.107	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.878	0.939	51.099	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.016	0.001	46.460	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.818	-0.900	49.593	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.868	0.944	47.740	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.877	-0.930	48.134	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.101	-0.062	43.387	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.036	0.005	44.383	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.829	-0.928	38.597	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.023	-0.006	38.931	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.018	0.015	32.634	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.003	0.002	31.726	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.015	0.019	35.506	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	CYS	0	0.003	-0.004	35.479	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.023	0.010	37.649	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.048	-0.027	36.412	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.020	0.021	39.071	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.843	-0.920	41.516	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.057	-0.039	42.488	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.012	0.014	41.469	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.057	-0.030	36.423	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.036	0.002	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.007	0.004	35.751	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.034	-0.009	37.665	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.949	0.987	32.159	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.020	-0.026	35.530	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.020	-0.007	38.214	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.029	0.029	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.014	-0.019	39.065	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.021	0.004	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.047	-0.003	43.588	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.825	-0.914	45.776	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.034	-0.028	44.465	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.961	-0.976	48.661	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.939	-0.938	51.433	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	-0.005	49.897	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.054	-0.052	52.320	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.875	-0.907	50.372	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.001	-0.010	44.765	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.827	0.893	46.331	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.008	-0.005	43.226	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.084	-0.030	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.015	-0.024	36.980	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.009	0.013	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.004	0.009	34.243	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.931	-0.963	33.511	0.064	0.064	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.834	0.907	31.916	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.028	0.021	33.340	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.015	0.029	30.132	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.019	0.009	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.010	0.016	23.651	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.008	0.015	28.335	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.945	0.974	25.867	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.013	0.016	28.807	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.009	0.010	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.007	-0.002	29.416	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.022	-0.011	32.283	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.017	0.000	29.580	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.008	0.008	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.008	-0.002	24.336	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.003	-0.005	27.561	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.007	0.019	22.654	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.005	26.247	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.012	-0.005	26.833	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.056	-0.026	27.572	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.057	-0.031	22.189	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.811	-0.905	22.929	0.130	0.130	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.019	-0.002	20.636	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.013	0.010	24.071	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.010	-0.003	27.032	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.012	0.010	28.802	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.801	-0.879	32.527	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.049	0.016	34.329	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.924	0.960	37.110	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.100	-0.074	36.941	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.890	0.940	37.995	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.033	0.007	35.729	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.018	-0.013	32.119	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.764	0.885	26.848	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.036	-0.001	25.648	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.055	-0.024	22.312	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.020	0.007	18.817	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.051	-0.043	19.550	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.004	-0.005	18.369	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.030	0.032	18.299	0.021	0.021	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.041	-0.036	18.732	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.033	0.042	19.151	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.004	-0.019	18.783	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.742	-0.846	19.977	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.025	-0.017	20.691	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.048	0.026	21.959	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.061	-0.063	24.215	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.032	-0.013	22.731	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.010	0.011	15.518	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.023	-0.009	18.689	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.032	0.027	15.825	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.019	-0.025	15.163	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.029	0.026	13.788	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.005	-0.005	12.817	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.906	0.943	15.375	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.900	-0.914	12.515	0.527	0.527	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.778	0.870	12.483	-0.322	-0.322	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.056	-0.034	8.896	0.018	0.018	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.039	-0.002	9.096	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.005	0.000	9.708	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.014	0.020	12.088	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.008	-0.007	13.886	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.020	0.013	16.594	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.011	-0.002	19.048	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.966	0.951	22.359	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.078	-0.036	25.892	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.055	0.032	27.308	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.864	-0.910	25.414	0.043	0.043	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.005	-0.010	20.087	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.948	-0.960	18.563	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.787	0.882	11.679	-0.270	-0.270	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.013	0.012	13.509	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.010	-0.013	8.163	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.861	-0.929	7.578	0.400	0.400	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.027	-0.004	4.723	-0.210	-0.101	-0.001	-0.008	-0.100	0.000
200	A	200	SER	0	0.069	0.031	4.350	-0.392	-0.320	-0.001	-0.003	-0.067	0.000
201	A	201	LEU	0	0.062	0.055	5.952	-0.222	-0.222	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.030	-0.004	5.875	0.730	0.730	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.028	0.010	6.146	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.936	-0.981	7.905	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.031	-0.022	10.160	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.901	-0.940	10.177	0.850	0.850	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-1.031	-1.000	12.176	0.129	0.129	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.015	0.008	14.624	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.050	0.040	16.553	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.013	-0.005	16.155	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.947	-0.985	18.653	0.199	0.199	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.969	-0.972	21.641	0.107	0.107	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.064	-0.062	18.478	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.019	0.005	18.147	0.039	0.039	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.041	-0.018	16.164	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.023	-0.007	18.065	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.046	-0.029	19.201	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.048	0.024	15.397	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.066	-0.030	18.354	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.016	-0.005	17.819	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.004	-0.001	18.629	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.003	-0.035	18.064	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.023	-0.023	17.624	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.015	-0.013	13.982	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.815	-0.871	13.298	-0.286	-0.286	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.022	-0.029	12.121	0.052	0.052	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.009	0.023	15.939	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.026	-0.022	14.813	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.004	16.823	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.006	-0.010	13.245	0.033	0.033	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.081	0.035	19.130	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.033	0.040	22.464	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.008	23.728	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.030	-0.014	26.168	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.000	-0.035	29.634	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.985	-0.989	31.871	0.069	0.069	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.148	-0.090	34.698	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.830	-0.894	35.224	0.060	0.060	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-1.005	-0.985	37.876	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.937	-0.963	38.608	0.035	0.035	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.045	-0.030	33.100	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.001	0.003	31.899	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.073	-0.056	28.234	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.862	-0.901	24.896	0.052	0.052	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.020	-0.036	23.060	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.838	0.915	18.486	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.014	0.013	19.304	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.049	-0.050	14.396	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.012	0.006	15.884	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.053	-0.031	10.147	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.930	0.986	12.137	0.308	0.308	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.042	-0.029	6.858	-0.233	-0.233	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.008	-0.003	9.294	0.137	0.137	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.967	-0.988	8.552	-0.673	-0.673	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.011	0.003	6.241	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.057	-0.024	3.921	-0.868	-0.478	0.002	-0.117	-0.274	0.000
257	A	257	ALA	0	0.021	0.017	4.811	0.556	0.556	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.069	-0.033	6.541	-0.451	-0.451	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.035	0.008	7.618	0.209	0.209	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.042	-0.033	11.471	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.731	-0.831	14.945	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.004	-0.014	17.800	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.014	0.005	21.258	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.819	-0.871	24.431	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.063	-0.037	21.730	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.076	-0.040	25.457	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.114	0.070	27.359	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.029	0.004	26.504	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.024	0.001	29.319	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.005	0.004	32.282	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.029	-0.006	34.073	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.001	0.012	36.017	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.035	0.040	33.815	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.818	0.908	31.928	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.011	0.010	25.929	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.042	0.025	24.754	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.006	-0.016	25.499	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.018	0.038	23.116	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.087	-0.077	25.660	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.887	0.924	22.862	0.028	0.028	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.039	-0.002	27.643	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.032	-0.031	26.468	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.028	-0.011	29.039	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.027	-0.020	28.661	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.032	0.003	30.294	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.017	31.875	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.021	0.019	29.122	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.930	-0.981	28.782	-0.102	-0.102	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.074	-0.050	30.345	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.954	-0.967	23.706	-0.123	-0.123	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.005	0.017	25.132	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.053	-0.025	23.658	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.035	0.035	26.094	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.051	-0.034	24.356	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.028	0.020	27.244	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.027	-0.018	23.929	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.072	0.036	28.171	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.075	0.034	26.998	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.071	-0.043	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.028	-0.012	28.454	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.016	-0.016	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.000	-0.015	31.834	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.897	-0.947	31.621	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.059	-0.038	31.517	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.012	0.015	27.607	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.004	-0.010	28.919	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	TRP	0	0.033	0.034	19.415	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.717	-0.860	25.027	-0.116	-0.116	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.051	-0.022	22.389	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.736	0.843	20.652	0.100	0.100	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.007	-0.003	21.047	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.048	0.038	23.282	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.037	-0.015	25.631	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.819	-0.885	29.316	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.009	-0.013	32.152	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.033	-0.044	35.670	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.077	-0.046	37.834	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.857	-0.953	38.988	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.121	-0.074	40.641	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.864	-0.893	39.111	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.803	0.893	34.697	0.035	0.035	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.024	0.000	35.643	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.055	0.023	35.656	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.067	-0.019	34.735	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.071	-0.012	38.881	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.064	0.049	41.336	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.072	-0.062	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.964	-0.995	45.306	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-1.023	-0.999	48.295	0.011	0.011	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.074	-0.064	44.952	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.944	-0.970	46.162	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.801	0.904	40.673	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.827	-0.886	37.626	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.102	-0.061	39.033	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.014	-0.025	34.081	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.009	0.007	32.519	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.040	-0.025	34.207	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.007	-0.016	34.603	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.014	-0.001	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.006	0.011	34.630	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.031	0.010	33.958	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.784	-0.850	37.120	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.026	-0.028	38.121	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.029	-0.016	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.042	-0.006	44.828	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.059	-0.028	47.244	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.007	-0.002	49.892	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	LEU	0	-0.014	0.001	40.266	0.000	0.000	0.000	0.000	0.000	0.000
349	A	363	PRO	0	-0.020	-0.012	36.226	0.003	0.003	0.000	0.000	0.000	0.000
350	A	364	LEU	0	-0.036	-0.012	39.044	0.000	0.000	0.000	0.000	0.000	0.000
351	A	365	VAL	0	0.032	0.016	34.910	0.001	0.001	0.000	0.000	0.000	0.000
352	A	366	TYR	0	-0.043	-0.058	37.771	0.002	0.002	0.000	0.000	0.000	0.000
353	A	367	ILE	0	0.043	0.013	35.647	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.018	-0.002	37.811	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	ASN	0	0.058	0.027	37.943	0.001	0.001	0.000	0.000	0.000	0.000
356	A	370	ASN	0	0.071	0.036	38.202	0.000	0.000	0.000	0.000	0.000	0.000
357	A	371	GLU	-1	-0.821	-0.906	39.949	0.010	0.010	0.000	0.000	0.000	0.000
358	A	372	GLY	0	0.017	0.022	42.715	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	373	SER	0	-0.014	-0.011	43.711	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	374	LEU	0	0.006	0.001	42.036	0.001	0.001	0.000	0.000	0.000	0.000
361	A	375	GLN	0	0.005	-0.010	40.281	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	376	ILE	0	-0.031	-0.012	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	0.022	0.012	38.708	0.000	0.000	0.000	0.000	0.000	0.000
364	A	378	GLY	0	-0.016	-0.007	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	LEU	0	-0.021	0.007	33.291	0.000	0.000	0.000	0.000	0.000	0.000
366	A	380	PHE	0	-0.040	-0.032	37.946	0.000	0.000	0.000	0.000	0.000	0.000
367	A	381	HIS	0	-0.022	0.002	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000

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