FMO DATABASE

FMODB ID: G63R1

Calculation Name: 2VX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DC8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	255
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3076102.285869
FMO2-HF: Nuclear repulsion	2978557.661182
FMO2-HF: Total energy	-97544.624688
FMO2-MP2: Total energy	-97826.255322

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:45:PRO)

Summations of interaction energy for fragment #1(A:45:PRO)

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.
-0.408	1.883	-0.017	-1.176	-1.098	0.004

Interaction energy analysis for fragmet #1(A:45:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.032

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	47	PRO	0	0.007	0.007	3.892	-0.977	1.314	-0.017	-1.176	-1.098	0.004
4	A	48	THR	0	-0.010	-0.017	6.891	0.262	0.262	0.000	0.000	0.000	0.000
5	A	49	SER	0	0.005	0.006	7.136	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	50	ALA	0	0.010	0.006	8.930	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	51	ARG	1	0.929	0.974	11.794	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	52	GLN	0	0.041	0.006	14.399	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	53	LEU	0	-0.001	0.010	17.951	0.025	0.025	0.000	0.000	0.000	0.000
10	A	54	ASP	-1	-0.882	-0.943	21.010	0.071	0.071	0.000	0.000	0.000	0.000
11	A	55	GLY	0	0.005	0.004	23.556	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.019	0.002	21.086	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	57	ARG	1	0.824	0.892	16.101	0.105	0.105	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.023	-0.009	16.245	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	59	ILE	0	0.003	-0.004	12.709	0.024	0.024	0.000	0.000	0.000	0.000
16	A	60	VAL	0	-0.003	-0.005	12.003	0.005	0.005	0.000	0.000	0.000	0.000
17	A	61	LEU	0	0.002	-0.013	11.069	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	62	SER	0	-0.001	0.014	8.043	0.117	0.117	0.000	0.000	0.000	0.000
19	A	63	ASN	0	-0.011	-0.025	8.241	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	64	PRO	0	0.087	0.049	9.795	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	65	LYS	1	0.931	0.965	10.023	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	66	LYS	1	0.890	0.945	9.836	0.524	0.524	0.000	0.000	0.000	0.000
23	A	67	ARG	1	0.999	0.995	13.369	0.110	0.110	0.000	0.000	0.000	0.000
24	A	68	ASN	0	0.033	0.027	12.725	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	69	THR	0	-0.023	0.021	13.797	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	70	LEU	0	-0.004	-0.006	13.327	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.040	0.019	11.518	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.094	0.037	13.684	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	73	ALA	0	-0.017	-0.019	8.373	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	74	MET	0	0.001	0.010	10.066	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	75	LEU	0	0.010	0.005	11.187	0.044	0.044	0.000	0.000	0.000	0.000
32	A	76	LYS	1	0.940	0.969	11.073	0.806	0.806	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.040	-0.039	8.342	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	78	LEU	0	0.048	0.022	10.026	0.110	0.110	0.000	0.000	0.000	0.000
35	A	79	GLN	0	0.022	0.000	13.213	0.113	0.113	0.000	0.000	0.000	0.000
36	A	80	SER	0	-0.036	-0.015	10.722	0.094	0.094	0.000	0.000	0.000	0.000
37	A	81	ASP	-1	-0.773	-0.843	10.478	-0.406	-0.406	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.026	-0.015	13.139	0.069	0.069	0.000	0.000	0.000	0.000
39	A	83	LEU	0	0.005	-0.001	16.394	0.038	0.038	0.000	0.000	0.000	0.000
40	A	84	HIS	0	0.000	0.031	14.033	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.878	-0.939	16.164	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	86	ALA	0	0.002	0.014	19.241	0.018	0.018	0.000	0.000	0.000	0.000
43	A	87	ASP	-1	-0.899	-0.949	21.273	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	88	SER	0	-0.010	0.015	22.158	0.012	0.012	0.000	0.000	0.000	0.000
45	A	89	ASN	0	0.015	-0.024	24.068	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	90	ASP	-1	-0.906	-0.950	23.151	0.039	0.039	0.000	0.000	0.000	0.000
47	A	91	LEU	0	-0.107	-0.028	20.207	0.007	0.007	0.000	0.000	0.000	0.000
48	A	92	LYS	1	0.870	0.924	23.367	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	93	VAL	0	-0.008	0.002	23.842	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	94	ILE	0	0.005	0.006	18.732	0.006	0.006	0.000	0.000	0.000	0.000
51	A	95	ILE	0	-0.017	0.010	19.821	0.000	0.000	0.000	0.000	0.000	0.000
52	A	96	ILE	0	0.009	-0.005	16.396	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.021	0.015	16.827	0.014	0.014	0.000	0.000	0.000	0.000
54	A	98	ALA	0	-0.030	-0.025	14.944	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	99	GLU	-1	-0.865	-0.935	10.826	0.151	0.151	0.000	0.000	0.000	0.000
56	A	100	GLY	0	-0.016	-0.014	14.854	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	101	PRO	0	0.021	0.001	17.501	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	102	VAL	0	-0.038	-0.010	18.350	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	103	PHE	0	0.023	0.016	17.994	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	104	SER	0	0.022	-0.044	16.579	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	105	SER	0	-0.002	0.000	17.877	0.017	0.017	0.000	0.000	0.000	0.000
62	A	106	GLY	0	0.010	0.021	18.814	0.013	0.013	0.000	0.000	0.000	0.000
63	A	107	HIS	0	-0.033	-0.032	17.824	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.865	-0.937	15.060	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	109	LEU	0	0.049	0.020	17.574	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	110	LYS	1	0.922	0.982	15.629	0.318	0.318	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.044	-0.032	20.684	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.047	-0.012	22.150	0.012	0.012	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.905	-0.956	23.939	-0.150	-0.150	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.878	-0.956	22.786	-0.188	-0.188	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.081	-0.026	18.106	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.018	0.020	22.113	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	118	ARG	1	0.977	0.960	24.000	0.135	0.135	0.000	0.000	0.000	0.000
74	A	119	ASP	-1	-0.867	-0.923	23.692	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	120	TYR	0	0.018	0.011	14.539	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	121	HIS	0	-0.026	-0.024	20.733	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.028	-0.020	22.932	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.902	-0.939	17.349	-0.418	-0.418	0.000	0.000	0.000	0.000
79	A	124	VAL	0	0.000	0.022	17.615	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	125	PHE	0	0.013	0.002	19.712	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	126	GLN	0	0.022	0.007	22.707	0.002	0.002	0.000	0.000	0.000	0.000
82	A	127	THR	0	-0.064	-0.050	16.215	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	CYS	0	-0.013	-0.011	19.621	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.028	-0.019	20.721	0.023	0.023	0.000	0.000	0.000	0.000
85	A	130	LYS	1	0.954	0.970	19.565	0.308	0.308	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.002	0.015	17.410	0.009	0.009	0.000	0.000	0.000	0.000
87	A	132	MET	0	0.018	0.012	20.386	0.022	0.022	0.000	0.000	0.000	0.000
88	A	133	MET	0	-0.035	-0.018	23.631	0.021	0.021	0.000	0.000	0.000	0.000
89	A	134	HIS	0	-0.009	-0.001	19.846	0.027	0.027	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.004	0.001	20.493	0.012	0.012	0.000	0.000	0.000	0.000
91	A	136	ARG	1	0.912	0.951	23.517	0.113	0.113	0.000	0.000	0.000	0.000
92	A	137	ASN	0	-0.032	-0.016	26.353	0.021	0.021	0.000	0.000	0.000	0.000
93	A	138	HIS	0	0.001	0.011	20.249	0.014	0.014	0.000	0.000	0.000	0.000
94	A	139	PRO	0	-0.010	-0.002	24.199	0.009	0.009	0.000	0.000	0.000	0.000
95	A	140	VAL	0	-0.013	0.002	23.440	0.012	0.012	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.003	0.000	25.859	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.007	-0.013	21.386	0.002	0.002	0.000	0.000	0.000	0.000
98	A	143	ILE	0	0.001	0.005	23.287	0.003	0.003	0.000	0.000	0.000	0.000
99	A	144	ALA	0	-0.014	0.001	21.947	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	145	MET	0	-0.016	-0.011	21.130	0.012	0.012	0.000	0.000	0.000	0.000
101	A	146	VAL	0	-0.025	-0.023	21.177	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	147	ASN	0	0.005	-0.013	21.709	0.005	0.005	0.000	0.000	0.000	0.000
103	A	148	GLY	0	0.007	0.010	22.518	0.005	0.005	0.000	0.000	0.000	0.000
104	A	149	LEU	0	-0.045	0.009	23.015	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	150	ALA	0	0.043	0.017	21.987	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	151	THR	0	0.015	-0.004	22.447	0.009	0.009	0.000	0.000	0.000	0.000
107	A	152	ALA	0	0.016	0.004	22.706	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	153	ALA	0	-0.009	-0.005	20.729	0.005	0.005	0.000	0.000	0.000	0.000
109	A	154	GLY	0	0.005	-0.010	20.515	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	155	CYS	0	0.012	0.011	21.346	0.014	0.014	0.000	0.000	0.000	0.000
111	A	156	GLN	0	-0.001	-0.004	23.694	0.004	0.004	0.000	0.000	0.000	0.000
112	A	157	LEU	0	-0.023	0.002	18.071	0.004	0.004	0.000	0.000	0.000	0.000
113	A	158	VAL	0	0.031	0.004	22.628	0.008	0.008	0.000	0.000	0.000	0.000
114	A	159	ALA	0	-0.005	-0.005	24.322	0.009	0.009	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.072	-0.045	24.213	0.002	0.002	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.104	-0.019	23.063	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.724	-0.810	25.576	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.033	-0.007	27.310	0.008	0.008	0.000	0.000	0.000	0.000
119	A	164	ALA	0	0.025	0.012	26.438	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	165	VAL	0	0.004	-0.002	26.246	0.005	0.005	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.012	0.011	25.838	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	167	SER	0	0.013	-0.006	26.021	0.002	0.002	0.000	0.000	0.000	0.000
123	A	168	ASP	-1	-0.883	-0.966	28.233	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.920	0.968	24.380	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	170	SER	0	-0.052	-0.033	26.555	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	171	SER	0	-0.049	-0.015	27.062	0.000	0.000	0.000	0.000	0.000	0.000
127	A	172	PHE	0	0.036	0.007	26.413	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	173	ALA	0	0.051	0.049	27.424	0.006	0.006	0.000	0.000	0.000	0.000
129	A	174	THR	0	-0.003	-0.027	27.333	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	175	PRO	0	0.052	0.012	26.555	0.004	0.004	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.075	-0.005	27.531	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	177	VAL	0	-0.025	-0.012	28.514	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.025	0.011	29.831	0.005	0.005	0.000	0.000	0.000	0.000
134	A	179	VAL	0	-0.090	-0.040	25.839	0.001	0.001	0.000	0.000	0.000	0.000
135	A	180	GLY	0	-0.014	-0.001	29.000	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	181	LEU	0	-0.028	-0.014	25.269	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	182	PHE	0	0.039	0.040	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	183	CYM	-1	-0.797	-0.837	27.866	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.020	-0.027	29.276	0.007	0.007	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.032	-0.019	25.507	0.009	0.009	0.000	0.000	0.000	0.000
141	A	186	PRO	0	0.000	-0.015	25.415	0.004	0.004	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.041	0.027	27.858	0.008	0.008	0.000	0.000	0.000	0.000
143	A	188	VAL	0	-0.037	-0.002	29.901	0.009	0.009	0.000	0.000	0.000	0.000
144	A	189	ALA	0	0.006	0.012	28.230	0.007	0.007	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.044	0.010	30.281	0.007	0.007	0.000	0.000	0.000	0.000
146	A	191	ALA	0	-0.025	-0.013	32.110	0.007	0.007	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.801	0.887	33.128	0.096	0.096	0.000	0.000	0.000	0.000
148	A	193	ALA	0	0.004	0.031	32.036	0.003	0.003	0.000	0.000	0.000	0.000
149	A	194	VAL	0	0.038	0.022	34.141	0.005	0.005	0.000	0.000	0.000	0.000
150	A	195	PRO	0	0.004	-0.001	36.796	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	196	ARG	1	1.006	0.985	39.229	0.055	0.055	0.000	0.000	0.000	0.000
152	A	197	LYS	1	0.917	0.959	40.118	0.044	0.044	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.092	0.069	36.370	0.000	0.000	0.000	0.000	0.000	0.000
154	A	199	ALA	0	0.020	0.003	35.554	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.038	-0.040	35.851	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	201	GLU	-1	-0.914	-0.934	38.171	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	202	MET	0	0.008	0.023	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	LEU	0	-0.053	-0.022	31.712	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	204	PHE	0	-0.046	-0.023	34.225	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	205	THR	0	-0.028	-0.046	36.366	0.000	0.000	0.000	0.000	0.000	0.000
161	A	206	GLY	0	-0.036	-0.009	32.058	0.000	0.000	0.000	0.000	0.000	0.000
162	A	207	GLU	-1	-0.931	-0.969	31.520	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	208	PRO	0	-0.089	-0.047	29.976	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.071	0.047	31.675	0.004	0.004	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.014	-0.011	31.374	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.036	0.006	30.179	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	212	GLN	0	0.011	-0.004	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	GLU	-1	-0.826	-0.915	35.645	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	214	ALA	0	-0.004	-0.028	31.931	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	215	LEU	0	-0.039	-0.007	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.068	-0.028	35.137	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	HIS	0	-0.006	-0.015	36.980	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	GLY	0	0.032	0.026	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.082	-0.028	28.994	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.019	-0.003	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.015	-0.010	30.825	0.002	0.002	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.878	0.922	31.177	0.023	0.023	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.036	0.027	30.845	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	VAL	0	-0.032	0.004	29.662	0.002	0.002	0.000	0.000	0.000	0.000
180	A	225	PRO	0	0.086	0.048	30.725	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.825	-0.919	24.732	0.021	0.021	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.054	-0.025	26.818	0.005	0.005	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.868	-0.946	29.086	0.020	0.020	0.000	0.000	0.000	0.000
184	A	229	LEU	0	0.012	0.014	23.760	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	230	GLN	0	0.002	-0.009	21.148	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.833	-0.938	24.839	0.040	0.040	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.785	-0.885	28.065	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	THR	0	-0.020	-0.032	23.382	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	234	MET	0	-0.048	-0.021	23.569	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	235	ARG	1	0.838	0.941	26.572	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	236	ILE	0	-0.029	-0.015	28.590	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	237	ALA	0	0.034	0.012	24.915	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	238	ARG	1	0.952	0.966	26.955	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.901	0.971	28.876	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	240	ILE	0	0.008	-0.005	28.203	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.017	0.006	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	242	SER	0	-0.112	-0.045	28.928	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	LEU	0	-0.049	-0.026	32.231	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.003	-0.030	32.858	0.000	0.000	0.000	0.000	0.000	0.000
200	A	245	ARG	1	0.902	0.927	24.588	0.037	0.037	0.000	0.000	0.000	0.000
201	A	246	PRO	0	0.007	-0.006	31.398	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	247	VAL	0	0.005	0.022	33.611	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	248	VAL	0	0.006	-0.010	30.863	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	249	SER	0	-0.069	-0.003	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.030	0.016	31.664	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	251	GLY	0	-0.001	-0.001	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	252	LYS	1	0.816	0.906	26.483	0.087	0.087	0.000	0.000	0.000	0.000
208	A	253	ALA	0	0.010	-0.004	32.234	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	254	THR	0	-0.046	-0.033	33.460	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	255	PHE	0	0.014	0.007	34.703	0.000	0.000	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.060	-0.071	30.012	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	257	LYS	1	0.907	0.962	35.117	0.052	0.052	0.000	0.000	0.000	0.000
213	A	258	GLN	0	0.058	0.016	37.432	0.000	0.000	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.059	-0.014	35.911	0.001	0.001	0.000	0.000	0.000	0.000
215	A	260	PRO	0	-0.066	-0.034	37.800	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	GLN	0	-0.068	-0.012	40.466	0.002	0.002	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.796	-0.881	43.733	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	263	LEU	0	0.039	-0.001	46.783	0.000	0.000	0.000	0.000	0.000	0.000
219	A	264	GLY	0	0.020	0.012	48.585	0.001	0.001	0.000	0.000	0.000	0.000
220	A	265	THR	0	-0.013	-0.019	44.993	0.002	0.002	0.000	0.000	0.000	0.000
221	A	266	ALA	0	0.012	0.003	44.258	0.000	0.000	0.000	0.000	0.000	0.000
222	A	267	TYR	0	0.003	-0.002	44.971	0.001	0.001	0.000	0.000	0.000	0.000
223	A	268	TYR	0	0.005	0.021	46.121	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	LEU	0	-0.037	-0.022	41.428	0.000	0.000	0.000	0.000	0.000	0.000
225	A	270	THR	0	-0.004	-0.016	41.701	0.001	0.001	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.045	-0.014	43.746	0.002	0.002	0.000	0.000	0.000	0.000
227	A	272	GLN	0	0.010	0.000	44.555	0.002	0.002	0.000	0.000	0.000	0.000
228	A	273	ALA	0	0.040	0.012	40.476	0.001	0.001	0.000	0.000	0.000	0.000
229	A	274	MET	0	-0.086	-0.047	42.251	0.001	0.001	0.000	0.000	0.000	0.000
230	A	275	VAL	0	0.002	-0.007	44.434	0.002	0.002	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.860	-0.918	41.466	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	277	ASN	0	-0.053	-0.038	39.967	0.004	0.004	0.000	0.000	0.000	0.000
233	A	278	LEU	0	-0.025	-0.007	41.775	0.003	0.003	0.000	0.000	0.000	0.000
234	A	279	ALA	0	0.051	0.042	44.129	0.002	0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.042	-0.005	37.605	0.001	0.001	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.939	0.958	39.369	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.719	-0.853	36.420	0.000	0.000	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.044	0.036	39.997	0.001	0.001	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.024	-0.033	42.393	0.003	0.003	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.816	-0.873	40.979	0.010	0.010	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.011	-0.009	42.555	0.002	0.002	0.000	0.000	0.000	0.000
242	A	287	ILE	0	0.005	0.013	43.187	0.001	0.001	0.000	0.000	0.000	0.000
243	A	288	THR	0	-0.004	-0.011	46.716	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.032	-0.014	44.563	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	PHE	0	0.011	0.023	46.395	0.001	0.001	0.000	0.000	0.000	0.000
246	A	291	LEU	0	0.009	-0.001	47.717	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	GLN	0	0.002	-0.008	49.681	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.792	0.911	49.410	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	294	ARG	1	0.854	0.920	44.299	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	295	LYS	1	0.952	0.965	40.522	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	296	PRO	0	-0.013	0.004	39.616	0.001	0.001	0.000	0.000	0.000	0.000
252	A	297	VAL	0	0.003	0.010	38.198	0.002	0.002	0.000	0.000	0.000	0.000
253	A	298	TRP	0	-0.048	-0.033	35.087	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.044	-0.027	36.004	0.003	0.003	0.000	0.000	0.000	0.000
255	A	300	HIS	0	0.017	0.007	31.600	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:PRO)