FMO DATABASE

FMODB ID: 6Y4YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3938797.023805
FMO2-HF: Nuclear repulsion	3825573.523622
FMO2-HF: Total energy	-113223.500183
FMO2-MP2: Total energy	-113556.234802

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.
-16.579	-9.574	12.902	-8.979	-10.926	-0.066

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 : 0.031 / q_NPA : 0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	103	ALA	0	0.002	-0.008	3.604	-0.913	1.078	0.005	-1.066	-0.930	0.004
4	A	104	ALA	0	0.036	0.011	4.926	0.208	0.209	-0.001	-0.007	0.008	0.000
5	A	105	ALA	0	-0.023	-0.014	7.085	0.107	0.107	0.000	0.000	0.000	0.000
6	A	106	ALA	0	0.049	0.036	3.053	-0.403	0.000	0.057	-0.140	-0.320	0.000
7	A	107	ALA	0	0.026	0.013	5.024	0.404	0.492	-0.001	-0.004	-0.084	0.000
8	A	108	ALA	0	-0.009	-0.006	7.544	0.019	0.019	0.000	0.000	0.000	0.000
9	A	109	ALA	0	0.006	0.001	7.109	0.007	0.007	0.000	0.000	0.000	0.000
10	A	110	ALA	0	-0.044	-0.021	7.241	0.014	0.014	0.000	0.000	0.000	0.000
11	A	111	ALA	0	0.032	0.006	9.021	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.007	0.000	12.322	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	113	ALA	0	0.001	-0.004	11.974	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	114	ALA	0	0.001	0.009	13.425	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	115	ALA	0	-0.001	-0.002	15.122	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	116	ALA	0	-0.010	-0.007	17.091	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.006	-0.001	17.262	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.015	-0.007	19.067	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	119	ALA	0	-0.042	-0.021	21.245	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	120	ALA	0	0.013	0.021	22.500	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.046	-0.020	24.049	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	123	PRO	0	0.013	-0.005	27.798	0.000	0.000	0.000	0.000	0.000	0.000
23	A	124	HIS	0	-0.040	-0.028	28.741	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	125	LEU	0	0.066	0.030	27.374	0.005	0.005	0.000	0.000	0.000	0.000
25	A	126	SER	0	-0.079	-0.016	27.387	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	127	GLU	-1	-0.963	-0.996	23.074	0.092	0.092	0.000	0.000	0.000	0.000
27	A	128	GLN	0	0.042	0.027	22.786	0.015	0.015	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.060	-0.028	21.459	0.015	0.015	0.000	0.000	0.000	0.000
29	A	130	CYS	0	0.066	0.035	18.324	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	131	PHE	0	-0.024	-0.001	16.900	0.025	0.025	0.000	0.000	0.000	0.000
31	A	132	PHE	0	0.064	0.032	12.761	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	133	VAL	0	0.036	0.004	11.187	0.008	0.008	0.000	0.000	0.000	0.000
33	A	134	GLN	0	-0.006	0.003	11.086	0.102	0.102	0.000	0.000	0.000	0.000
34	A	135	ALA	0	0.069	0.013	11.271	0.004	0.004	0.000	0.000	0.000	0.000
35	A	136	ARG	1	0.845	0.927	7.498	-0.903	-0.903	0.000	0.000	0.000	0.000
36	A	137	MET	0	-0.064	-0.038	6.912	0.027	0.027	0.000	0.000	0.000	0.000
37	A	138	GLU	-1	-0.795	-0.879	6.165	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	139	ILE	0	0.008	0.002	6.317	-0.303	-0.303	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.040	-0.016	2.483	-1.573	-0.800	1.200	-0.872	-1.101	0.004
40	A	141	ASP	-1	-0.833	-0.911	1.941	-10.815	-11.073	7.303	-3.797	-3.248	-0.047
41	A	142	PHE	0	-0.056	-0.031	4.501	0.043	0.096	-0.001	-0.006	-0.045	0.000
42	A	143	TYR	0	-0.044	-0.051	2.570	-0.517	0.235	1.121	-0.682	-1.191	0.002
43	A	144	GLU	-1	-0.895	-0.956	2.366	-5.241	-1.339	3.073	-3.307	-3.668	-0.028
44	A	145	LYS	1	0.987	1.016	3.017	2.005	1.106	0.147	0.925	-0.173	-0.001
45	A	146	MET	0	-0.060	-0.037	5.866	0.320	0.320	0.000	0.000	0.000	0.000
46	A	147	TYR	0	-0.009	-0.001	4.089	0.085	0.203	0.000	-0.018	-0.099	0.000
47	A	148	ALA	0	0.048	0.045	5.979	0.132	0.132	0.000	0.000	0.000	0.000
48	A	149	LEU	0	-0.049	-0.042	8.319	0.098	0.098	0.000	0.000	0.000	0.000
49	A	150	SER	0	-0.068	-0.032	8.999	0.064	0.064	0.000	0.000	0.000	0.000
50	A	151	THR	0	-0.025	-0.011	11.117	0.042	0.042	0.000	0.000	0.000	0.000
51	A	152	GLN	0	-0.008	0.020	13.714	0.053	0.053	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.913	0.965	16.001	0.115	0.115	0.000	0.000	0.000	0.000
53	A	154	PHE	0	-0.009	-0.015	18.496	0.003	0.003	0.000	0.000	0.000	0.000
54	A	155	ILE	0	0.022	-0.003	12.314	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	156	ASN	0	0.027	0.029	16.400	0.010	0.010	0.000	0.000	0.000	0.000
56	A	157	THR	0	0.007	-0.022	15.120	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	158	GLU	-1	-0.906	-0.947	16.295	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.915	-0.958	16.334	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.063	-0.014	10.629	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	161	VAL	0	-0.025	-0.012	13.666	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	162	SER	0	0.004	0.003	16.149	0.002	0.002	0.000	0.000	0.000	0.000
62	A	163	THR	0	-0.045	-0.049	12.313	0.014	0.014	0.000	0.000	0.000	0.000
63	A	164	LEU	0	-0.008	0.000	10.840	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	165	ASP	-1	-0.885	-0.961	13.688	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	166	THR	0	-0.039	-0.025	15.589	0.022	0.022	0.000	0.000	0.000	0.000
66	A	167	ILE	0	-0.007	0.006	10.215	0.024	0.024	0.000	0.000	0.000	0.000
67	A	168	LEU	0	0.016	0.026	14.149	0.022	0.022	0.000	0.000	0.000	0.000
68	A	169	ARG	1	0.949	0.974	15.699	0.099	0.099	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.903	0.962	16.344	0.020	0.020	0.000	0.000	0.000	0.000
70	A	171	TYR	0	-0.073	-0.052	13.225	0.044	0.044	0.000	0.000	0.000	0.000
71	A	172	SER	0	-0.012	0.012	17.958	0.002	0.002	0.000	0.000	0.000	0.000
72	A	182	PRO	0	0.107	0.029	20.497	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	183	LEU	0	-0.014	0.004	14.605	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	184	GLU	-1	-0.891	-0.930	15.782	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	185	SER	0	0.026	0.001	17.806	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	186	SER	0	-0.060	-0.043	14.015	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	187	PHE	0	0.053	0.026	10.989	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	188	GLN	0	0.068	0.025	14.097	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	189	LEU	0	-0.086	-0.021	16.025	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	190	GLU	-1	-0.824	-0.933	8.519	-0.356	-0.356	0.000	0.000	0.000	0.000
81	A	191	VAL	0	0.047	0.036	11.233	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	192	GLY	0	0.011	0.010	13.240	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	193	VAL	0	-0.085	-0.064	15.006	0.005	0.005	0.000	0.000	0.000	0.000
84	A	194	LEU	0	-0.010	0.003	8.807	0.004	0.004	0.000	0.000	0.000	0.000
85	A	195	SER	0	0.022	0.019	13.065	0.000	0.000	0.000	0.000	0.000	0.000
86	A	196	HIS	0	-0.030	-0.026	15.372	0.021	0.021	0.000	0.000	0.000	0.000
87	A	197	LEU	0	-0.024	-0.019	14.250	0.014	0.014	0.000	0.000	0.000	0.000
88	A	198	LEU	0	0.014	0.013	11.390	0.012	0.012	0.000	0.000	0.000	0.000
89	A	199	LYS	1	0.991	0.997	15.641	0.131	0.131	0.000	0.000	0.000	0.000
90	A	200	ALA	0	-0.005	-0.019	19.156	0.015	0.015	0.000	0.000	0.000	0.000
91	A	201	GLN	0	-0.013	0.013	14.258	0.006	0.006	0.000	0.000	0.000	0.000
92	A	202	ALA	0	0.047	0.022	19.131	0.008	0.008	0.000	0.000	0.000	0.000
93	A	203	GLN	0	0.002	-0.003	20.557	0.012	0.012	0.000	0.000	0.000	0.000
94	A	204	ILE	0	0.013	0.006	21.869	0.010	0.010	0.000	0.000	0.000	0.000
95	A	205	SER	0	-0.060	-0.015	21.983	0.006	0.006	0.000	0.000	0.000	0.000
96	A	206	GLU	-1	-0.899	-0.962	24.066	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	207	TRP	0	-0.026	-0.024	26.785	0.007	0.007	0.000	0.000	0.000	0.000
98	A	208	LYS	1	0.940	0.980	27.080	0.088	0.088	0.000	0.000	0.000	0.000
99	A	209	PHE	0	0.049	0.053	28.235	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	210	LEU	0	0.068	0.030	29.427	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	211	PRO	0	-0.047	-0.026	27.431	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	212	SER	0	0.039	-0.020	24.777	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	213	LEU	0	-0.009	0.005	25.310	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	214	VAL	0	0.010	-0.001	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	215	THR	0	-0.065	-0.036	21.141	0.001	0.001	0.000	0.000	0.000	0.000
106	A	216	LEU	0	0.028	0.004	21.012	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	217	HIS	0	0.005	0.010	22.831	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	218	ASN	0	0.001	0.009	22.612	0.008	0.008	0.000	0.000	0.000	0.000
109	A	219	ALA	0	0.032	0.028	18.646	0.002	0.002	0.000	0.000	0.000	0.000
110	A	220	HIS	0	0.054	0.033	20.279	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	221	THR	0	-0.012	-0.007	22.222	0.006	0.006	0.000	0.000	0.000	0.000
112	A	222	LYS	1	0.914	0.946	20.444	0.110	0.110	0.000	0.000	0.000	0.000
113	A	223	LEU	0	0.026	0.006	16.075	0.005	0.005	0.000	0.000	0.000	0.000
114	A	224	GLN	0	-0.056	-0.022	20.084	0.000	0.000	0.000	0.000	0.000	0.000
115	A	225	SER	0	-0.016	-0.004	23.331	0.007	0.007	0.000	0.000	0.000	0.000
116	A	226	TRP	0	0.050	0.025	16.942	0.000	0.000	0.000	0.000	0.000	0.000
117	A	227	GLY	0	0.039	-0.003	20.857	0.006	0.006	0.000	0.000	0.000	0.000
118	A	228	GLN	0	-0.059	-0.030	21.628	0.011	0.011	0.000	0.000	0.000	0.000
119	A	229	THR	0	-0.031	-0.031	23.605	0.006	0.006	0.000	0.000	0.000	0.000
120	A	230	PHE	0	-0.008	0.018	19.199	0.007	0.007	0.000	0.000	0.000	0.000
121	A	231	GLU	-1	-0.854	-0.944	22.337	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	232	LYS	1	0.835	0.929	24.814	0.033	0.033	0.000	0.000	0.000	0.000
123	A	233	GLN	0	-0.019	-0.007	23.541	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	234	ARG	1	0.916	0.982	19.122	0.019	0.019	0.000	0.000	0.000	0.000
125	A	251	PRO	0	0.038	0.005	15.817	0.006	0.006	0.000	0.000	0.000	0.000
126	A	252	PRO	0	-0.007	0.003	11.418	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	253	HIS	0	0.047	0.025	7.968	0.009	0.009	0.000	0.000	0.000	0.000
128	A	254	LEU	0	0.041	0.027	6.319	0.008	0.008	0.000	0.000	0.000	0.000
129	A	255	PHE	0	0.059	0.012	8.606	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	256	LEU	0	-0.023	-0.006	12.118	0.010	0.010	0.000	0.000	0.000	0.000
131	A	257	TRP	0	-0.057	-0.031	9.374	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	258	LEU	0	0.025	0.023	10.822	0.013	0.013	0.000	0.000	0.000	0.000
133	A	259	MET	0	-0.011	-0.008	12.748	0.023	0.023	0.000	0.000	0.000	0.000
134	A	260	LYS	1	0.948	0.967	13.338	0.197	0.197	0.000	0.000	0.000	0.000
135	A	261	LEU	0	-0.008	-0.004	12.457	0.011	0.011	0.000	0.000	0.000	0.000
136	A	262	LYS	1	0.899	0.948	15.060	0.126	0.126	0.000	0.000	0.000	0.000
137	A	263	THR	0	-0.072	-0.029	17.998	0.011	0.011	0.000	0.000	0.000	0.000
138	A	264	MET	0	0.015	0.030	17.518	0.004	0.004	0.000	0.000	0.000	0.000
139	A	265	LEU	0	0.037	0.002	17.005	0.009	0.009	0.000	0.000	0.000	0.000
140	A	266	LEU	0	-0.020	-0.004	20.567	0.010	0.010	0.000	0.000	0.000	0.000
141	A	267	ALA	0	0.016	0.012	23.032	0.010	0.010	0.000	0.000	0.000	0.000
142	A	268	LYS	1	0.839	0.936	20.271	0.152	0.152	0.000	0.000	0.000	0.000
143	A	269	PHE	0	-0.039	-0.008	24.511	0.007	0.007	0.000	0.000	0.000	0.000
144	A	270	SER	0	-0.021	-0.037	26.316	0.008	0.008	0.000	0.000	0.000	0.000
145	A	271	PHE	0	-0.027	-0.006	27.797	0.005	0.005	0.000	0.000	0.000	0.000
146	A	272	TYR	0	-0.011	-0.066	24.899	0.006	0.006	0.000	0.000	0.000	0.000
147	A	273	PHE	0	0.007	0.026	27.203	0.002	0.002	0.000	0.000	0.000	0.000
148	A	274	HIS	0	0.013	0.019	31.819	0.001	0.001	0.000	0.000	0.000	0.000
149	A	275	GLU	-1	-0.856	-0.934	33.973	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	276	ALA	0	0.023	0.021	34.752	0.003	0.003	0.000	0.000	0.000	0.000
151	A	277	LEU	0	-0.027	-0.011	30.699	0.002	0.002	0.000	0.000	0.000	0.000
152	A	278	SER	0	-0.053	0.003	35.391	0.003	0.003	0.000	0.000	0.000	0.000
153	A	279	ARG	1	0.923	0.965	38.413	0.040	0.040	0.000	0.000	0.000	0.000
154	A	280	GLN	0	-0.036	-0.034	37.953	0.000	0.000	0.000	0.000	0.000	0.000
155	A	281	THR	0	-0.054	-0.042	36.006	0.000	0.000	0.000	0.000	0.000	0.000
156	A	282	THR	0	0.030	0.033	39.454	0.003	0.003	0.000	0.000	0.000	0.000
157	A	283	ALA	0	-0.009	-0.010	39.476	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	284	SER	0	0.020	-0.001	39.203	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	285	GLU	-1	-0.770	-0.901	36.627	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	286	MET	0	-0.005	0.007	33.925	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	287	LYS	1	0.909	0.953	34.666	0.041	0.041	0.000	0.000	0.000	0.000
162	A	288	ALA	0	0.013	0.020	34.075	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	289	LEU	0	-0.046	-0.027	28.650	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	290	THR	0	0.000	-0.024	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	291	ALA	0	-0.025	0.003	30.362	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	292	LYS	1	0.885	0.942	26.453	0.060	0.060	0.000	0.000	0.000	0.000
167	A	293	ALA	0	-0.045	-0.006	25.820	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	294	ASN	0	-0.014	0.019	24.386	0.007	0.007	0.000	0.000	0.000	0.000
169	A	295	PRO	0	-0.029	-0.035	23.271	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	296	ASP	-1	-0.771	-0.892	26.388	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	297	LEU	0	-0.020	-0.028	25.647	0.004	0.004	0.000	0.000	0.000	0.000
172	A	298	PHE	0	0.050	0.032	29.908	0.003	0.003	0.000	0.000	0.000	0.000
173	A	299	GLY	0	0.061	0.021	33.175	0.003	0.003	0.000	0.000	0.000	0.000
174	A	300	LYS	1	0.914	0.949	28.500	0.073	0.073	0.000	0.000	0.000	0.000
175	A	301	ILE	0	0.040	0.027	32.025	0.003	0.003	0.000	0.000	0.000	0.000
176	A	302	SER	0	0.031	0.026	35.153	0.004	0.004	0.000	0.000	0.000	0.000
177	A	303	SER	0	-0.088	-0.058	36.705	0.003	0.003	0.000	0.000	0.000	0.000
178	A	304	PHE	0	-0.034	-0.008	35.960	0.002	0.002	0.000	0.000	0.000	0.000
179	A	305	ILE	0	0.018	0.008	38.047	0.002	0.002	0.000	0.000	0.000	0.000
180	A	306	ARG	1	0.957	1.000	39.831	0.040	0.040	0.000	0.000	0.000	0.000
181	A	307	LYS	1	0.864	0.913	37.128	0.044	0.044	0.000	0.000	0.000	0.000
182	A	308	TYR	0	-0.062	-0.040	37.767	0.000	0.000	0.000	0.000	0.000	0.000
183	A	309	ASP	-1	-0.903	-0.930	43.042	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	310	ALA	0	-0.057	-0.014	41.227	0.000	0.000	0.000	0.000	0.000	0.000
185	A	311	ALA	0	0.047	0.027	43.201	0.000	0.000	0.000	0.000	0.000	0.000
186	A	312	ASN	0	-0.024	-0.026	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	313	VAL	0	-0.010	0.005	35.330	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	314	SER	0	-0.065	-0.032	36.789	0.001	0.001	0.000	0.000	0.000	0.000
189	A	315	LEU	0	-0.040	-0.009	29.705	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	316	ILE	0	-0.019	-0.021	33.342	0.002	0.002	0.000	0.000	0.000	0.000
191	A	317	PHE	0	-0.019	-0.003	28.425	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	318	ASP	-1	-0.947	-0.984	31.269	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	345	GLN	0	-0.005	-0.013	36.234	0.002	0.002	0.000	0.000	0.000	0.000
194	A	346	TYR	0	0.023	0.009	34.140	0.001	0.001	0.000	0.000	0.000	0.000
195	A	347	PRO	0	-0.001	0.012	36.382	0.002	0.002	0.000	0.000	0.000	0.000
196	A	348	ALA	0	0.004	-0.023	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	349	VAL	0	0.009	0.022	32.363	0.002	0.002	0.000	0.000	0.000	0.000
198	A	350	VAL	0	0.008	0.005	33.068	0.000	0.000	0.000	0.000	0.000	0.000
199	A	351	SER	0	-0.021	-0.025	36.202	0.000	0.000	0.000	0.000	0.000	0.000
200	A	352	LEU	0	-0.029	0.034	37.079	0.001	0.001	0.000	0.000	0.000	0.000
201	A	353	PRO	0	0.011	-0.019	40.523	0.000	0.000	0.000	0.000	0.000	0.000
202	A	354	SER	0	0.054	0.011	43.028	0.000	0.000	0.000	0.000	0.000	0.000
203	A	355	ASP	-1	-0.883	-0.942	43.226	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	356	ARG	1	0.925	0.963	41.576	0.041	0.041	0.000	0.000	0.000	0.000
205	A	357	PRO	0	0.032	0.024	42.374	0.002	0.002	0.000	0.000	0.000	0.000
206	A	358	VAL	0	-0.010	-0.020	45.626	0.000	0.000	0.000	0.000	0.000	0.000
207	A	359	MET	0	0.009	-0.005	47.675	0.000	0.000	0.000	0.000	0.000	0.000
208	A	360	HIS	0	0.053	0.085	44.559	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	361	TRP	0	-0.019	-0.011	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	362	PRO	0	0.008	0.010	43.477	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	363	ASN	0	0.064	0.032	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	364	VAL	0	-0.008	0.001	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	365	ILE	0	-0.005	-0.017	39.676	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	366	MET	0	-0.009	0.007	40.270	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	367	ILE	0	0.037	0.019	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	368	MET	0	-0.086	-0.049	35.546	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	369	THR	0	-0.047	-0.008	36.074	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	370	ASP	-1	-0.890	-0.948	38.019	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	371	ARG	1	0.817	0.910	35.260	0.048	0.048	0.000	0.000	0.000	0.000
220	A	372	ALA	0	0.050	0.039	33.612	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	373	SER	0	-0.018	-0.006	31.577	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	374	ASP	-1	-0.801	-0.914	30.202	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	375	LEU	0	0.001	0.012	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	376	ASN	0	0.022	0.003	27.868	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.081	-0.048	25.877	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	378	LEU	0	-0.064	-0.040	21.969	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	379	GLU	-1	-0.908	-0.954	21.093	-0.125	-0.125	0.000	0.000	0.000	0.000
228	A	380	LYS	1	0.944	0.986	25.239	0.075	0.075	0.000	0.000	0.000	0.000
229	A	381	VAL	0	-0.010	0.005	28.983	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	382	VAL	0	-0.020	-0.007	31.789	0.003	0.003	0.000	0.000	0.000	0.000
231	A	383	HIS	0	-0.038	-0.025	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	384	PHE	0	0.030	0.008	38.388	0.000	0.000	0.000	0.000	0.000	0.000
233	A	385	TYR	0	-0.005	0.005	41.769	0.000	0.000	0.000	0.000	0.000	0.000
234	A	386	ASP	-1	-0.842	-0.933	45.247	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	387	ASP	-1	-0.906	-0.974	47.998	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	388	LYS	1	0.920	0.953	51.310	0.026	0.026	0.000	0.000	0.000	0.000
237	A	389	VAL	0	0.023	0.022	49.277	0.001	0.001	0.000	0.000	0.000	0.000
238	A	390	GLN	0	-0.054	-0.015	50.616	0.000	0.000	0.000	0.000	0.000	0.000
239	A	391	SER	0	0.000	0.005	46.278	0.000	0.000	0.000	0.000	0.000	0.000
240	A	392	THR	0	-0.089	-0.048	41.606	0.000	0.000	0.000	0.000	0.000	0.000
241	A	393	TYR	0	-0.047	-0.082	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	394	PHE	0	0.010	0.001	35.751	0.000	0.000	0.000	0.000	0.000	0.000
243	A	395	LEU	0	0.016	0.002	34.143	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	396	THR	0	-0.006	-0.001	28.588	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	397	ARG	1	0.867	0.921	27.037	0.076	0.076	0.000	0.000	0.000	0.000
246	A	398	PRO	0	-0.012	0.006	24.527	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.792	-0.880	21.581	-0.146	-0.146	0.000	0.000	0.000	0.000
248	A	400	PRO	0	0.011	-0.010	22.592	0.008	0.008	0.000	0.000	0.000	0.000
249	A	401	HIS	1	0.946	0.976	25.675	0.102	0.102	0.000	0.000	0.000	0.000
250	A	402	PHE	0	0.029	0.035	26.243	0.004	0.004	0.000	0.000	0.000	0.000
251	A	403	THR	0	0.018	0.023	28.678	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	404	ILE	0	0.001	0.019	28.669	0.002	0.002	0.000	0.000	0.000	0.000
253	A	405	VAL	0	0.007	0.001	32.531	0.000	0.000	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.028	-0.010	35.391	0.000	0.000	0.000	0.000	0.000	0.000
255	A	407	ILE	0	0.032	0.014	38.047	0.001	0.001	0.000	0.000	0.000	0.000
256	A	408	PHE	0	-0.002	-0.006	39.768	0.000	0.000	0.000	0.000	0.000	0.000
257	A	409	GLU	-1	-0.820	-0.899	44.394	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	410	SER	0	0.051	0.015	47.366	0.001	0.001	0.000	0.000	0.000	0.000
259	A	411	LYS	1	0.944	0.988	46.749	0.027	0.027	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.924	0.979	42.592	0.034	0.034	0.000	0.000	0.000	0.000
261	A	413	SER	0	0.065	0.038	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	414	GLU	-1	-0.959	-0.960	39.363	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	415	ARG	1	0.946	0.938	38.563	0.032	0.032	0.000	0.000	0.000	0.000
264	A	416	ASP	-1	-0.867	-0.925	39.221	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	417	SER	0	0.029	-0.010	35.173	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	418	HIS	0	-0.019	0.001	34.714	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	419	PHE	0	0.029	0.006	34.906	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	420	ILE	0	0.009	0.014	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	421	SER	0	0.014	-0.016	30.299	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	422	PHE	0	0.013	0.021	29.801	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	423	LEU	0	0.018	-0.010	30.205	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	424	ASN	0	-0.002	-0.001	26.702	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	425	GLU	-1	-0.994	-0.994	25.614	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	426	LEU	0	-0.027	-0.022	25.346	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	427	SER	0	0.043	0.020	25.061	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	428	LEU	0	-0.002	-0.002	19.308	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	429	ALA	0	-0.043	-0.022	20.570	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	430	LEU	0	-0.015	-0.002	21.720	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	431	LYS	1	0.807	0.906	18.500	0.114	0.114	0.000	0.000	0.000	0.000
280	A	432	ASN	0	0.051	0.008	15.716	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	433	PRO	0	0.059	0.029	13.464	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	434	LYS	1	0.967	0.977	12.619	0.126	0.126	0.000	0.000	0.000	0.000
283	A	435	VAL	0	0.023	0.020	12.784	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	436	PHE	0	0.008	0.008	9.335	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	437	ALA	0	0.082	0.038	8.186	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	438	SER	0	-0.129	-0.049	9.200	0.000	0.000	0.000	0.000	0.000	0.000
287	A	439	LEU	0	-0.001	0.000	4.586	-0.058	0.023	-0.001	-0.005	-0.075	0.000
288	A	440	LYS	1	0.871	0.940	5.370	0.562	0.562	0.000	0.000	0.000	0.000

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