FMO DATABASE

FMODB ID: ZVZVN

Calculation Name: 2GNX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GNX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6P1I3

Base Structure: X-ray

Registration Date: 2023-09-23

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3939876.373713
FMO2-HF: Nuclear repulsion	3826651.065177
FMO2-HF: Total energy	-113225.308535
FMO2-MP2: Total energy	-113557.91012

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:101:ALA)

Summations of interaction energy for fragment #1(A:101: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.
-21.389	-14.231	15.053	-9.907	-12.302	-0.079

Interaction energy analysis for fragmet #1(A:101:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.004

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	103	ALA	0	-0.003	-0.010	3.332	0.010	1.741	0.024	-0.904	-0.850	0.002
4	A	104	ALA	0	0.035	0.011	4.768	0.608	0.602	-0.001	-0.008	0.015	0.000
5	A	105	ALA	0	-0.020	-0.009	6.728	-0.091	-0.091	0.000	0.000	0.000	0.000
6	A	106	ALA	0	0.057	0.041	2.964	-1.493	-0.441	0.379	-0.650	-0.780	0.005
7	A	107	ALA	0	0.023	0.010	5.081	-1.240	-1.142	-0.001	-0.007	-0.090	0.000
8	A	108	ALA	0	-0.011	-0.006	6.969	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	109	ALA	0	0.008	0.004	6.950	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	110	ALA	0	-0.032	-0.013	6.591	-0.220	-0.220	0.000	0.000	0.000	0.000
11	A	111	ALA	0	0.026	0.003	8.474	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.008	0.000	11.790	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	113	ALA	0	0.000	-0.004	11.546	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	114	ALA	0	-0.002	0.006	12.867	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	115	ALA	0	0.000	-0.002	14.543	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	116	ALA	0	-0.008	-0.005	16.672	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.007	-0.002	16.798	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.014	-0.007	18.593	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	119	ALA	0	-0.043	-0.021	20.686	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	120	ALA	0	0.009	0.018	21.966	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.049	-0.021	23.590	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	123	PRO	0	0.007	-0.011	27.323	0.002	0.002	0.000	0.000	0.000	0.000
23	A	124	HIS	0	-0.032	-0.016	28.213	0.004	0.004	0.000	0.000	0.000	0.000
24	A	125	LEU	0	0.036	0.005	26.819	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	126	SER	0	-0.078	-0.010	26.962	0.011	0.011	0.000	0.000	0.000	0.000
26	A	127	GLU	-1	-0.937	-0.980	22.571	0.094	0.094	0.000	0.000	0.000	0.000
27	A	128	GLN	0	0.043	0.024	22.329	0.002	0.002	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.057	-0.027	20.902	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	130	CYS	0	0.060	0.028	18.163	0.028	0.028	0.000	0.000	0.000	0.000
30	A	131	PHE	0	-0.018	0.003	16.636	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	132	PHE	0	0.063	0.032	12.911	0.016	0.016	0.000	0.000	0.000	0.000
32	A	133	VAL	0	0.037	0.007	10.564	0.052	0.052	0.000	0.000	0.000	0.000
33	A	134	GLN	0	-0.012	-0.009	10.633	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	135	ALA	0	0.059	0.020	11.157	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	136	ARG	1	0.850	0.927	6.959	-0.389	-0.389	0.000	0.000	0.000	0.000
36	A	137	MET	0	-0.065	-0.041	6.659	0.068	0.068	0.000	0.000	0.000	0.000
37	A	138	GLU	-1	-0.792	-0.864	6.205	-0.537	-0.537	0.000	0.000	0.000	0.000
38	A	139	ILE	0	-0.002	0.000	6.317	-0.254	-0.254	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.039	-0.016	2.286	0.751	0.675	1.960	-0.700	-1.184	0.004
40	A	141	ASP	-1	-0.850	-0.923	2.015	-11.449	-11.027	5.799	-3.134	-3.087	-0.048
41	A	142	PHE	0	-0.035	-0.019	4.697	0.256	0.307	-0.001	-0.006	-0.043	0.000
42	A	143	TYR	0	-0.085	-0.091	2.418	-0.749	-0.083	1.482	-0.768	-1.380	0.002
43	A	144	GLU	-1	-0.826	-0.921	2.343	-8.277	-4.705	5.316	-4.314	-4.574	-0.043
44	A	145	LYS	1	0.916	0.979	3.154	1.298	0.714	0.098	0.615	-0.129	-0.001
45	A	146	MET	0	-0.056	-0.035	5.904	0.180	0.180	0.000	0.000	0.000	0.000
46	A	147	TYR	0	-0.008	-0.003	4.232	0.030	0.144	-0.001	-0.018	-0.095	0.000
47	A	148	ALA	0	0.044	0.047	6.068	0.027	0.027	0.000	0.000	0.000	0.000
48	A	149	LEU	0	-0.026	-0.028	8.369	0.074	0.074	0.000	0.000	0.000	0.000
49	A	150	SER	0	-0.075	-0.042	9.027	0.072	0.072	0.000	0.000	0.000	0.000
50	A	151	THR	0	-0.017	-0.005	11.213	0.031	0.031	0.000	0.000	0.000	0.000
51	A	152	GLN	0	-0.054	-0.004	13.798	0.017	0.017	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.862	0.930	16.078	0.060	0.060	0.000	0.000	0.000	0.000
53	A	154	PHE	0	0.005	-0.016	18.521	0.021	0.021	0.000	0.000	0.000	0.000
54	A	155	ILE	0	0.021	0.001	12.313	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	156	ASN	0	0.030	0.032	16.403	0.035	0.035	0.000	0.000	0.000	0.000
56	A	157	THR	0	0.012	-0.030	14.657	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	158	GLU	-1	-0.921	-0.952	16.264	0.016	0.016	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.865	-0.925	15.189	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.030	-0.013	10.800	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	161	VAL	0	-0.002	-0.001	13.634	0.024	0.024	0.000	0.000	0.000	0.000
61	A	162	SER	0	0.034	0.017	16.103	0.011	0.011	0.000	0.000	0.000	0.000
62	A	163	THR	0	-0.075	-0.045	12.285	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	164	LEU	0	-0.001	0.013	10.636	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	165	ASP	-1	-0.879	-0.956	13.526	0.167	0.167	0.000	0.000	0.000	0.000
65	A	166	THR	0	-0.079	-0.058	15.971	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	167	ILE	0	0.008	0.017	9.944	0.001	0.001	0.000	0.000	0.000	0.000
67	A	168	LEU	0	0.018	0.026	13.936	0.025	0.025	0.000	0.000	0.000	0.000
68	A	169	ARG	1	0.937	0.968	15.428	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.887	0.950	16.209	0.007	0.007	0.000	0.000	0.000	0.000
70	A	171	TYR	0	-0.058	-0.058	13.294	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	172	SER	0	-0.001	0.020	17.697	0.020	0.020	0.000	0.000	0.000	0.000
72	A	182	PRO	0	0.062	0.009	20.807	0.002	0.002	0.000	0.000	0.000	0.000
73	A	183	LEU	0	0.020	0.011	14.945	0.036	0.036	0.000	0.000	0.000	0.000
74	A	184	GLU	-1	-0.860	-0.913	16.019	0.298	0.298	0.000	0.000	0.000	0.000
75	A	185	SER	0	0.035	0.014	17.892	0.021	0.021	0.000	0.000	0.000	0.000
76	A	186	SER	0	-0.013	-0.022	14.346	0.016	0.016	0.000	0.000	0.000	0.000
77	A	187	PHE	0	0.004	0.004	10.858	0.055	0.055	0.000	0.000	0.000	0.000
78	A	188	GLN	0	0.004	-0.013	14.070	0.041	0.041	0.000	0.000	0.000	0.000
79	A	189	LEU	0	-0.068	-0.011	15.969	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	190	GLU	-1	-0.823	-0.891	8.629	1.605	1.605	0.000	0.000	0.000	0.000
81	A	191	VAL	0	0.069	0.034	10.745	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	192	GLY	0	0.033	0.026	12.976	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	193	VAL	0	-0.091	-0.069	14.918	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	194	LEU	0	-0.002	0.003	8.900	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	195	SER	0	0.013	0.014	12.925	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	196	HIS	0	-0.002	0.003	15.260	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	197	LEU	0	-0.028	-0.018	14.111	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.022	0.016	11.198	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	199	LYS	1	0.985	0.992	15.546	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	200	ALA	0	-0.008	-0.014	19.067	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	201	GLN	0	-0.001	0.019	14.323	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	202	ALA	0	0.048	0.028	19.044	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	203	GLN	0	0.010	0.009	20.495	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	204	ILE	0	0.012	0.004	21.681	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	205	SER	0	-0.042	-0.005	21.908	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	206	GLU	-1	-0.875	-0.947	24.009	0.019	0.019	0.000	0.000	0.000	0.000
97	A	207	TRP	0	-0.017	-0.019	26.733	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	208	LYS	1	0.918	0.972	27.318	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	209	PHE	0	0.058	0.035	28.141	0.009	0.009	0.000	0.000	0.000	0.000
100	A	210	LEU	0	0.065	0.028	29.318	0.009	0.009	0.000	0.000	0.000	0.000
101	A	211	PRO	0	-0.015	-0.012	27.316	0.008	0.008	0.000	0.000	0.000	0.000
102	A	212	SER	0	0.022	-0.001	24.637	0.011	0.011	0.000	0.000	0.000	0.000
103	A	213	LEU	0	0.001	0.011	25.188	0.016	0.016	0.000	0.000	0.000	0.000
104	A	214	VAL	0	0.015	0.002	26.762	0.013	0.013	0.000	0.000	0.000	0.000
105	A	215	THR	0	-0.053	-0.038	20.981	0.010	0.010	0.000	0.000	0.000	0.000
106	A	216	LEU	0	0.036	0.009	21.296	0.026	0.026	0.000	0.000	0.000	0.000
107	A	217	HIS	0	-0.002	0.008	22.787	0.026	0.026	0.000	0.000	0.000	0.000
108	A	218	ASN	0	-0.053	-0.020	22.508	0.013	0.013	0.000	0.000	0.000	0.000
109	A	219	ALA	0	0.055	0.040	18.540	0.015	0.015	0.000	0.000	0.000	0.000
110	A	220	HIS	0	0.067	0.032	20.245	0.035	0.035	0.000	0.000	0.000	0.000
111	A	221	THR	0	-0.015	-0.014	22.166	0.009	0.009	0.000	0.000	0.000	0.000
112	A	222	LYS	1	0.880	0.920	20.516	-0.246	-0.246	0.000	0.000	0.000	0.000
113	A	223	LEU	0	0.027	0.007	15.887	0.016	0.016	0.000	0.000	0.000	0.000
114	A	224	GLN	0	-0.054	-0.026	20.030	0.017	0.017	0.000	0.000	0.000	0.000
115	A	225	SER	0	0.025	0.013	23.265	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	226	TRP	0	0.010	0.017	16.678	0.005	0.005	0.000	0.000	0.000	0.000
117	A	227	GLY	0	0.039	-0.001	20.780	0.001	0.001	0.000	0.000	0.000	0.000
118	A	228	GLN	0	-0.029	-0.015	21.554	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	229	THR	0	-0.042	-0.045	23.601	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	230	PHE	0	-0.006	0.015	18.397	0.014	0.014	0.000	0.000	0.000	0.000
121	A	231	GLU	-1	-0.840	-0.935	22.341	0.270	0.270	0.000	0.000	0.000	0.000
122	A	232	LYS	1	0.813	0.918	24.731	-0.191	-0.191	0.000	0.000	0.000	0.000
123	A	233	GLN	0	-0.029	-0.012	24.365	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	234	ARG	1	0.912	0.982	19.589	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	251	PRO	0	0.054	0.011	15.602	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	252	PRO	0	0.002	0.004	11.219	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	253	HIS	0	0.026	0.013	7.232	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	254	LEU	0	0.039	0.020	5.914	-0.114	-0.114	0.000	0.000	0.000	0.000
129	A	255	PHE	0	0.057	0.013	8.509	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	256	LEU	0	-0.035	-0.010	12.007	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	257	TRP	0	-0.051	-0.027	9.255	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	258	LEU	0	0.032	0.027	10.642	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	259	MET	0	-0.015	-0.016	12.667	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	260	LYS	1	0.923	0.962	12.468	-0.518	-0.518	0.000	0.000	0.000	0.000
135	A	261	LEU	0	-0.016	-0.007	12.239	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	262	LYS	1	0.891	0.946	14.969	-0.335	-0.335	0.000	0.000	0.000	0.000
137	A	263	THR	0	-0.001	-0.010	17.918	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	264	MET	0	-0.046	0.007	17.425	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	265	LEU	0	0.039	0.004	16.774	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	266	LEU	0	-0.012	0.000	20.492	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	267	ALA	0	0.003	0.012	22.934	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	268	LYS	1	0.779	0.882	20.217	-0.126	-0.126	0.000	0.000	0.000	0.000
143	A	269	PHE	0	-0.025	-0.005	24.414	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	270	SER	0	-0.027	-0.040	26.201	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	271	PHE	0	-0.025	-0.008	27.846	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	272	TYR	0	-0.012	-0.060	24.556	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	273	PHE	0	0.004	0.021	26.911	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	274	HIS	0	0.018	0.020	31.715	0.002	0.002	0.000	0.000	0.000	0.000
149	A	275	GLU	-1	-0.872	-0.940	33.861	0.048	0.048	0.000	0.000	0.000	0.000
150	A	276	ALA	0	0.025	0.018	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	277	LEU	0	-0.025	-0.015	30.632	0.001	0.001	0.000	0.000	0.000	0.000
152	A	278	SER	0	-0.065	-0.013	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	279	ARG	1	0.929	0.964	38.339	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	280	GLN	0	-0.050	-0.034	37.593	0.000	0.000	0.000	0.000	0.000	0.000
155	A	281	THR	0	-0.047	-0.027	35.872	0.004	0.004	0.000	0.000	0.000	0.000
156	A	282	THR	0	0.028	0.009	39.388	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	283	ALA	0	0.013	0.003	39.395	0.004	0.004	0.000	0.000	0.000	0.000
158	A	284	SER	0	0.005	-0.004	39.112	0.005	0.005	0.000	0.000	0.000	0.000
159	A	285	GLU	-1	-0.749	-0.871	36.545	0.084	0.084	0.000	0.000	0.000	0.000
160	A	286	MET	0	0.009	0.018	34.010	0.008	0.008	0.000	0.000	0.000	0.000
161	A	287	LYS	1	0.847	0.921	34.534	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	288	ALA	0	0.036	0.032	33.978	0.006	0.006	0.000	0.000	0.000	0.000
163	A	289	LEU	0	-0.038	-0.020	28.561	0.011	0.011	0.000	0.000	0.000	0.000
164	A	290	THR	0	0.031	-0.019	29.811	0.005	0.005	0.000	0.000	0.000	0.000
165	A	291	ALA	0	-0.014	0.015	30.256	0.005	0.005	0.000	0.000	0.000	0.000
166	A	292	LYS	1	0.879	0.937	26.374	-0.133	-0.133	0.000	0.000	0.000	0.000
167	A	293	ALA	0	-0.039	-0.010	25.715	0.016	0.016	0.000	0.000	0.000	0.000
168	A	294	ASN	0	-0.060	0.005	24.214	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	295	PRO	0	0.007	-0.017	23.154	0.016	0.016	0.000	0.000	0.000	0.000
170	A	296	ASP	-1	-0.781	-0.906	26.268	0.091	0.091	0.000	0.000	0.000	0.000
171	A	297	LEU	0	-0.025	-0.030	25.602	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	298	PHE	0	0.046	0.026	29.800	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	299	GLY	0	0.049	0.025	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	300	LYS	1	0.791	0.875	28.781	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	301	ILE	0	0.038	0.017	31.942	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	302	SER	0	0.024	0.028	35.208	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	303	SER	0	-0.044	-0.035	36.653	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	304	PHE	0	-0.040	-0.010	36.079	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	305	ILE	0	0.017	0.001	38.169	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	306	ARG	1	0.938	0.988	39.682	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	307	LYS	1	0.849	0.919	37.173	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	308	TYR	0	-0.035	-0.037	37.941	0.000	0.000	0.000	0.000	0.000	0.000
183	A	309	ASP	-1	-0.895	-0.928	43.165	0.025	0.025	0.000	0.000	0.000	0.000
184	A	310	ALA	0	-0.070	-0.025	41.343	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	311	ALA	0	0.047	0.022	43.321	0.001	0.001	0.000	0.000	0.000	0.000
186	A	312	ASN	0	-0.011	-0.014	40.902	0.000	0.000	0.000	0.000	0.000	0.000
187	A	313	VAL	0	-0.024	-0.006	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	314	SER	0	-0.053	-0.030	36.851	0.003	0.003	0.000	0.000	0.000	0.000
189	A	315	LEU	0	-0.043	-0.007	29.527	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	316	ILE	0	-0.030	-0.029	33.314	0.000	0.000	0.000	0.000	0.000	0.000
191	A	317	PHE	0	-0.012	-0.002	28.330	0.001	0.001	0.000	0.000	0.000	0.000
192	A	318	ASP	-1	-0.854	-0.911	31.280	0.005	0.005	0.000	0.000	0.000	0.000
193	A	345	GLN	0	-0.015	-0.012	35.750	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	346	TYR	0	-0.055	-0.058	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	347	PRO	0	-0.001	0.008	36.355	0.000	0.000	0.000	0.000	0.000	0.000
196	A	348	ALA	0	-0.008	-0.027	36.713	0.001	0.001	0.000	0.000	0.000	0.000
197	A	349	VAL	0	0.012	0.018	32.306	0.000	0.000	0.000	0.000	0.000	0.000
198	A	350	VAL	0	0.002	-0.001	32.932	0.004	0.004	0.000	0.000	0.000	0.000
199	A	351	SER	0	-0.027	-0.032	36.119	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	352	LEU	0	-0.044	0.029	36.990	0.002	0.002	0.000	0.000	0.000	0.000
201	A	353	PRO	0	0.007	-0.017	40.583	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	354	SER	0	0.057	0.011	43.049	0.001	0.001	0.000	0.000	0.000	0.000
203	A	355	ASP	-1	-0.871	-0.926	43.178	0.036	0.036	0.000	0.000	0.000	0.000
204	A	356	ARG	1	0.912	0.956	41.313	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	357	PRO	0	0.028	0.027	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	358	VAL	0	-0.016	-0.028	45.647	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	359	MET	0	0.015	-0.001	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	360	HIS	0	0.029	0.023	44.669	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	361	TRP	0	-0.013	-0.010	38.754	0.000	0.000	0.000	0.000	0.000	0.000
210	A	362	PRO	0	0.021	0.019	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	363	ASN	0	0.018	-0.006	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	364	VAL	0	0.000	0.000	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	365	ILE	0	0.003	-0.012	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	366	MET	0	0.003	0.021	40.363	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	367	ILE	0	0.039	0.019	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	368	MET	0	-0.086	-0.046	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	369	THR	0	-0.057	-0.024	36.168	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	370	ASP	-1	-0.885	-0.941	38.103	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	371	ARG	1	0.795	0.863	35.499	0.006	0.006	0.000	0.000	0.000	0.000
220	A	372	ALA	0	0.055	0.045	33.693	0.000	0.000	0.000	0.000	0.000	0.000
221	A	373	SER	0	-0.008	0.000	31.662	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	374	ASP	-1	-0.783	-0.873	30.287	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	375	LEU	0	0.026	0.028	29.731	0.001	0.001	0.000	0.000	0.000	0.000
224	A	376	ASN	0	0.053	0.031	27.964	0.008	0.008	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.074	-0.052	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	378	LEU	0	-0.059	-0.029	21.971	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	379	GLU	-1	-0.825	-0.893	21.207	0.020	0.020	0.000	0.000	0.000	0.000
228	A	380	LYS	1	0.927	0.976	25.343	0.025	0.025	0.000	0.000	0.000	0.000
229	A	381	VAL	0	-0.013	0.001	29.088	0.004	0.004	0.000	0.000	0.000	0.000
230	A	382	VAL	0	-0.018	0.001	31.899	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	383	HIS	0	-0.022	-0.020	35.079	0.002	0.002	0.000	0.000	0.000	0.000
232	A	384	PHE	0	0.035	0.010	38.497	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	385	TYR	0	-0.011	-0.013	41.876	0.002	0.002	0.000	0.000	0.000	0.000
234	A	386	ASP	-1	-0.791	-0.898	45.356	0.004	0.004	0.000	0.000	0.000	0.000
235	A	387	ASP	-1	-0.849	-0.933	48.105	0.005	0.005	0.000	0.000	0.000	0.000
236	A	388	LYS	1	0.854	0.921	51.418	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	389	VAL	0	0.023	0.020	49.421	0.000	0.000	0.000	0.000	0.000	0.000
238	A	390	GLN	0	-0.057	-0.019	50.670	0.002	0.002	0.000	0.000	0.000	0.000
239	A	391	SER	0	0.007	0.006	46.449	0.002	0.002	0.000	0.000	0.000	0.000
240	A	392	THR	0	-0.082	-0.048	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	393	TYR	0	-0.035	-0.026	40.205	0.002	0.002	0.000	0.000	0.000	0.000
242	A	394	PHE	0	0.007	-0.002	35.893	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	395	LEU	0	0.020	0.014	34.223	0.003	0.003	0.000	0.000	0.000	0.000
244	A	396	THR	0	-0.014	-0.012	28.842	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	397	ARG	1	0.874	0.930	27.423	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	398	PRO	0	0.001	0.010	24.582	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.770	-0.864	21.256	0.082	0.082	0.000	0.000	0.000	0.000
248	A	400	PRO	0	0.003	-0.017	22.658	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	401	HIS	1	0.881	0.944	25.668	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	402	PHE	0	0.032	0.036	26.064	0.002	0.002	0.000	0.000	0.000	0.000
251	A	403	THR	0	0.011	0.004	28.724	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	404	ILE	0	-0.007	0.013	28.820	0.003	0.003	0.000	0.000	0.000	0.000
253	A	405	VAL	0	0.014	0.004	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.030	-0.011	35.542	0.003	0.003	0.000	0.000	0.000	0.000
255	A	407	ILE	0	0.031	0.011	38.162	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	408	PHE	0	0.008	0.000	39.875	0.002	0.002	0.000	0.000	0.000	0.000
257	A	409	GLU	-1	-0.798	-0.871	44.511	0.017	0.017	0.000	0.000	0.000	0.000
258	A	410	SER	0	0.057	0.009	47.556	0.000	0.000	0.000	0.000	0.000	0.000
259	A	411	LYS	1	0.895	0.972	46.865	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.919	0.977	42.835	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	413	SER	0	0.053	0.038	43.189	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	414	GLU	-1	-0.959	-0.956	39.582	0.001	0.001	0.000	0.000	0.000	0.000
263	A	415	ARG	1	0.957	0.939	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	416	ASP	-1	-0.852	-0.917	39.337	0.016	0.016	0.000	0.000	0.000	0.000
265	A	417	SER	0	-0.002	-0.019	35.267	0.003	0.003	0.000	0.000	0.000	0.000
266	A	418	HIS	0	0.000	0.011	34.834	0.002	0.002	0.000	0.000	0.000	0.000
267	A	419	PHE	0	0.025	0.001	35.028	0.005	0.005	0.000	0.000	0.000	0.000
268	A	420	ILE	0	0.005	0.010	31.648	0.002	0.002	0.000	0.000	0.000	0.000
269	A	421	SER	0	0.032	-0.007	30.421	0.001	0.001	0.000	0.000	0.000	0.000
270	A	422	PHE	0	-0.004	0.010	29.923	0.006	0.006	0.000	0.000	0.000	0.000
271	A	423	LEU	0	0.030	-0.001	30.327	0.006	0.006	0.000	0.000	0.000	0.000
272	A	424	ASN	0	0.012	0.001	26.818	0.001	0.001	0.000	0.000	0.000	0.000
273	A	425	GLU	-1	-0.885	-0.919	25.735	0.075	0.075	0.000	0.000	0.000	0.000
274	A	426	LEU	0	-0.023	-0.019	25.468	0.010	0.010	0.000	0.000	0.000	0.000
275	A	427	SER	0	0.031	0.013	25.210	0.008	0.008	0.000	0.000	0.000	0.000
276	A	428	LEU	0	0.001	-0.002	19.649	0.005	0.005	0.000	0.000	0.000	0.000
277	A	429	ALA	0	-0.035	-0.015	20.690	0.015	0.015	0.000	0.000	0.000	0.000
278	A	430	LEU	0	-0.006	0.004	21.770	0.016	0.016	0.000	0.000	0.000	0.000
279	A	431	LYS	1	0.792	0.903	18.676	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	432	ASN	0	0.043	0.009	15.731	0.035	0.035	0.000	0.000	0.000	0.000
281	A	433	PRO	0	0.059	0.031	13.556	0.043	0.043	0.000	0.000	0.000	0.000
282	A	434	LYS	1	0.906	0.935	12.732	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	435	VAL	0	0.014	0.015	12.670	0.023	0.023	0.000	0.000	0.000	0.000
284	A	436	PHE	0	0.030	0.010	9.389	0.128	0.128	0.000	0.000	0.000	0.000
285	A	437	ALA	0	0.082	0.040	8.305	0.082	0.082	0.000	0.000	0.000	0.000
286	A	438	SER	0	-0.107	-0.038	9.322	0.014	0.014	0.000	0.000	0.000	0.000
287	A	439	LEU	0	0.005	0.001	4.384	-0.075	0.043	-0.001	-0.013	-0.105	0.000
288	A	440	LYS	1	0.867	0.944	5.470	1.201	1.201	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ALA)