FMO DATABASE

FMODB ID: 7GQ3K

Calculation Name: 2IXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXO

Chain ID: A

ChEMBL ID:

UniProt ID: P40454

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5155861.205891
FMO2-HF: Nuclear repulsion	5027822.804898
FMO2-HF: Total energy	-128038.400993
FMO2-MP2: Total energy	-128412.317993

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-9.767	-0.631	2.542	-5.085	-6.592	-0.017

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ASP	-1	-0.889	-0.956	3.110	-3.632	0.630	0.119	-2.204	-2.177	-0.001
4	A	5	ARG	1	0.951	0.996	2.323	-9.638	-7.875	1.521	-1.044	-2.240	0.003
5	A	6	VAL	0	-0.001	0.006	2.612	-5.789	-3.932	0.842	-1.425	-1.274	-0.018
6	A	7	ASP	-1	-0.936	-0.966	4.492	4.043	4.275	-0.001	-0.007	-0.224	0.000
7	A	8	TRP	0	0.014	0.017	5.896	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.002	-0.014	9.441	0.400	0.400	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.044	-0.032	8.491	-0.247	-0.247	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.063	-0.012	8.168	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.015	0.002	9.957	0.118	0.118	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.010	0.001	10.591	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.037	-0.021	14.258	0.103	0.103	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.019	-0.011	16.606	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.006	0.016	16.560	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.024	0.015	18.047	0.083	0.083	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.881	0.961	18.978	0.379	0.379	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.934	0.973	16.765	0.694	0.694	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.051	0.016	17.774	0.038	0.038	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.112	-0.071	21.485	0.031	0.031	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.794	-0.913	24.442	-0.358	-0.358	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.040	0.019	24.361	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.012	-0.003	20.895	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.073	0.057	20.529	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.052	-0.035	19.399	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.025	-0.025	19.275	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.809	-0.889	16.702	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.005	-0.011	14.117	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.111	-0.076	14.278	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.095	-0.044	12.543	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.041	0.033	10.615	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.006	-0.012	3.583	-0.292	-0.019	0.005	-0.081	-0.196	0.000
33	A	34	ALA	0	0.007	0.012	7.374	-0.450	-0.450	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.017	0.016	10.158	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.013	-0.008	7.780	0.120	0.120	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.873	0.946	2.677	7.998	8.747	0.056	-0.324	-0.481	-0.001
37	A	38	ILE	0	0.027	0.026	8.374	0.344	0.344	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.917	0.957	11.688	1.222	1.222	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.005	0.000	7.791	0.267	0.267	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.016	-0.002	7.280	0.526	0.526	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.035	0.042	11.864	0.206	0.206	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.049	-0.019	13.565	0.209	0.209	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.919	0.987	10.672	0.647	0.647	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.005	-0.026	12.785	0.090	0.090	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.006	-0.023	16.790	0.094	0.094	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.011	-0.005	16.628	0.074	0.074	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.012	-0.002	15.434	0.046	0.046	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.021	-0.007	18.967	0.045	0.045	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.065	-0.030	21.732	0.032	0.032	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.049	-0.027	19.207	0.023	0.023	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.060	-0.028	24.378	0.022	0.022	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.017	0.006	26.373	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.974	-0.993	29.443	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.048	-0.005	28.080	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.851	-0.925	29.936	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.034	-0.021	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.011	-0.011	33.650	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.032	0.000	29.760	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.019	-0.011	30.991	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.033	-0.026	27.688	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.012	0.017	22.437	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.039	-0.020	24.504	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.022	-0.002	17.834	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.024	0.004	21.105	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.052	0.020	17.271	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.018	0.021	19.131	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.026	0.005	21.148	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.001	-0.003	22.731	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.026	-0.001	19.042	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.012	-0.001	22.500	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.053	0.041	25.645	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.031	-0.011	23.874	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.020	-0.018	23.681	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.857	-0.945	27.241	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.910	0.946	29.196	0.133	0.133	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.008	0.001	26.381	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.017	-0.005	30.821	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.011	-0.022	33.044	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.067	0.055	32.249	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.061	-0.011	33.718	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.935	-0.957	37.303	-0.119	-0.119	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.883	-0.940	38.451	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.116	-0.077	38.001	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.044	0.073	40.501	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.004	-0.013	42.542	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.019	0.003	43.615	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.033	0.007	47.691	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.045	0.017	45.913	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.016	0.029	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.893	0.920	46.072	0.123	0.123	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.919	0.966	43.780	0.127	0.127	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.043	0.001	41.400	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.075	0.072	38.876	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.071	-0.040	39.835	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.036	-0.008	39.609	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.032	0.034	40.175	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	CYS	0	0.001	0.016	35.248	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.863	0.904	35.583	0.179	0.179	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.926	-0.956	35.930	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	101	TRP	0	-0.020	-0.003	29.805	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.047	-0.010	29.117	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.033	0.021	31.549	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.864	0.900	33.441	0.140	0.140	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.048	-0.023	27.307	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.937	-0.986	27.846	-0.288	-0.288	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.989	-0.982	29.208	-0.150	-0.150	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.937	0.961	30.857	0.146	0.146	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.002	0.013	23.863	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.001	-0.009	24.711	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.021	0.002	25.425	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.006	-0.018	26.768	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.011	-0.001	20.475	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.002	0.003	22.034	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.963	-0.975	24.124	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.100	-0.041	19.529	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.025	-0.005	17.091	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.041	0.030	18.462	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.039	-0.008	20.255	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.958	-0.976	17.880	0.096	0.096	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.004	-0.008	12.761	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.017	0.001	17.329	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.921	-0.948	15.043	-0.167	-0.167	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.015	-0.003	13.753	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.005	-0.009	16.449	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.003	0.005	18.675	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.753	-0.882	12.915	-1.116	-1.116	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.015	-0.007	15.631	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.010	0.004	17.830	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.019	0.021	18.506	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.053	-0.054	14.619	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.030	0.024	19.196	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.042	0.012	21.547	0.031	0.031	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.049	-0.008	22.115	0.062	0.062	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.010	-0.002	22.129	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.026	-0.001	24.058	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.006	0.017	27.356	0.025	0.025	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.113	-0.047	28.604	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.123	0.059	30.372	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.007	-0.011	32.484	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.941	0.970	28.761	0.325	0.325	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.012	0.032	34.053	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.823	-0.919	31.778	-0.277	-0.277	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.018	-0.069	25.881	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.016	-0.005	28.519	0.020	0.020	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.041	0.001	24.724	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.003	0.011	22.605	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	148	HIS	0	0.027	0.027	22.158	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.712	-0.834	22.680	-0.433	-0.433	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.015	-0.005	16.857	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.008	-0.011	18.213	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.067	0.047	18.813	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.012	-0.007	14.422	0.020	0.020	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.054	-0.023	14.430	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.017	-0.015	14.047	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.005	0.003	14.995	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.029	0.012	10.873	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.023	0.000	10.334	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.002	-0.013	10.949	0.043	0.043	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.843	-0.924	10.421	-0.507	-0.507	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.045	-0.011	5.773	-0.195	-0.195	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.027	-0.012	7.307	0.223	0.223	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.028	-0.001	9.687	0.253	0.253	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.003	-0.006	10.772	0.071	0.071	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.043	-0.021	13.144	0.026	0.026	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.026	0.023	13.749	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.027	-0.041	14.719	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.012	0.009	14.046	0.045	0.045	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.962	0.988	16.986	0.077	0.077	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.040	0.016	19.967	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.021	-0.011	21.672	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.792	-0.881	19.903	-0.128	-0.128	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.003	-0.007	18.617	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.020	0.003	20.755	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.031	0.024	24.079	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.015	-0.001	19.190	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.032	-0.030	18.391	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.020	0.020	23.868	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.917	0.989	26.466	0.170	0.170	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.014	0.005	24.479	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.025	-0.042	24.595	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.049	-0.028	28.841	0.016	0.016	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.009	-0.001	28.321	0.012	0.012	0.000	0.000	0.000	0.000
183	A	184	MET	0	0.005	0.022	28.071	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.885	0.947	30.572	0.226	0.226	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.905	0.972	33.983	0.160	0.160	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.027	0.004	31.120	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.046	-0.018	32.325	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.001	0.010	36.025	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.027	-0.003	38.457	0.011	0.011	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.104	-0.104	36.043	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.025	-0.017	39.141	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.010	0.008	33.292	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.916	-0.962	36.597	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.027	-0.026	34.201	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.024	0.036	30.359	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.047	0.018	32.016	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.049	-0.046	28.825	0.012	0.012	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.045	-0.035	27.210	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.015	0.017	30.836	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.047	-0.025	32.199	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.014	0.016	30.385	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.021	-0.012	32.358	0.010	0.010	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.062	-0.009	28.670	0.012	0.012	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.715	-0.838	31.247	-0.237	-0.237	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.879	-0.926	32.392	-0.218	-0.218	0.000	0.000	0.000	0.000
206	A	207	HIS	1	0.803	0.881	31.081	0.237	0.237	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.042	-0.011	27.610	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.008	-0.034	24.859	0.010	0.010	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.033	-0.003	19.523	0.007	0.007	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.023	0.047	23.738	0.014	0.014	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.025	-0.044	26.603	0.017	0.017	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.010	0.001	21.432	0.018	0.018	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.027	0.003	20.442	0.015	0.015	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.007	-0.005	24.181	0.024	0.024	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.026	-0.035	27.141	0.018	0.018	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.027	-0.032	22.292	0.027	0.027	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.022	0.000	25.374	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.072	0.022	27.068	0.015	0.015	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.077	-0.034	22.714	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.046	-0.024	24.221	0.008	0.008	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.033	0.019	28.286	0.012	0.012	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.871	-0.925	31.338	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.015	0.009	33.047	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.043	-0.026	34.675	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.036	0.002	33.896	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.010	0.004	35.004	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.032	0.025	36.761	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.088	-0.062	36.321	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.009	-0.005	34.220	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.999	0.989	36.647	0.097	0.097	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.853	-0.912	39.851	-0.098	-0.098	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.010	-0.002	35.805	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.037	-0.015	39.181	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.866	-0.917	42.250	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.969	0.960	42.615	0.110	0.110	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.098	-0.053	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.076	0.040	41.517	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.020	0.010	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.898	0.938	38.622	0.099	0.099	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.966	-0.972	39.897	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.098	0.044	35.952	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.892	0.955	35.043	0.116	0.116	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.892	-0.953	33.996	-0.136	-0.136	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.014	0.016	32.337	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	246	ASN	0	0.034	0.012	30.567	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.028	0.000	24.755	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.022	-0.002	29.632	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.034	-0.002	31.328	0.005	0.005	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.012	0.011	30.630	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.022	-0.008	32.246	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.035	0.023	33.055	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.070	-0.044	36.258	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.052	0.018	34.773	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.023	-0.009	34.908	0.006	0.006	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.054	-0.042	38.458	0.006	0.006	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.982	-0.981	40.754	-0.127	-0.127	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.038	-0.002	38.406	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.830	0.915	38.608	0.185	0.185	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.018	-0.014	43.106	0.005	0.005	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.000	0.013	45.693	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.011	-0.008	46.262	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.001	-0.016	37.782	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.918	-0.954	42.269	-0.131	-0.131	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.913	-0.964	43.009	-0.121	-0.121	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.049	-0.004	41.348	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.039	-0.033	37.375	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.079	0.045	38.874	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.016	0.012	32.679	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.020	-0.017	32.359	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	TYR	0	0.006	0.006	35.547	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.874	-0.940	37.232	-0.154	-0.154	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.055	-0.034	31.316	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.002	-0.013	35.372	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.037	-0.001	37.476	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.032	-0.013	35.980	0.010	0.010	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.079	-0.029	31.844	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.015	-0.003	35.089	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.870	0.923	31.216	0.126	0.126	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.100	0.028	29.994	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.005	0.009	27.028	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.842	0.909	26.811	0.136	0.136	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.055	0.045	28.361	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	284	CYS	0	0.000	0.036	23.972	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.992	0.977	23.178	0.187	0.187	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.032	-0.010	24.008	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.072	0.021	25.763	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.026	0.008	18.779	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.895	0.941	21.354	0.292	0.292	0.000	0.000	0.000	0.000
289	A	290	MET	0	0.012	0.002	22.709	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.037	0.052	18.596	0.031	0.031	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.005	-0.020	18.798	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.090	-0.049	20.502	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.852	-0.953	23.890	-0.343	-0.343	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.016	-0.008	20.895	0.020	0.020	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.850	-0.940	16.856	-0.879	-0.879	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.881	0.969	19.558	0.437	0.437	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.921	0.978	21.898	0.420	0.420	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.014	0.024	24.194	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.039	-0.021	25.197	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.022	0.030	22.705	0.016	0.016	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.006	-0.009	19.754	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.027	-0.002	20.933	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.064	-0.047	22.845	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.023	0.029	14.341	0.014	0.014	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.049	-0.023	18.707	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.012	-0.003	13.330	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.059	0.051	13.727	0.139	0.139	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.066	-0.053	11.614	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.004	0.017	9.248	-0.192	-0.192	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.012	-0.013	7.967	-0.565	-0.565	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.021	-0.014	8.232	-0.786	-0.786	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.015	0.017	7.500	0.330	0.330	0.000	0.000	0.000	0.000
313	A	314	TRP	0	-0.020	-0.015	10.287	-0.143	-0.143	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.021	-0.012	7.693	0.189	0.189	0.000	0.000	0.000	0.000
315	A	316	ASN	0	0.040	0.013	9.881	-0.323	-0.323	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.000	0.012	6.020	-0.270	-0.270	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)