FMO DATABASE

FMODB ID: 7G9RK

Calculation Name: 2YN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YN7

Chain ID: A

ChEMBL ID:

UniProt ID: O50955

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2717294.22142
FMO2-HF: Nuclear repulsion	2627642.971579
FMO2-HF: Total energy	-89651.249841
FMO2-MP2: Total energy	-89912.763314

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:193:SER)

Summations of interaction energy for fragment #1(A:193: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.
-14.802	-8.25	3.963	-4.565	-5.949	0.029

Interaction energy analysis for fragmet #1(A:193:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.108 / q_NPA : 0.061

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	195	LEU	0	0.008	0.032	2.854	-4.579	-0.933	0.600	-1.953	-2.292	0.013
4	A	196	GLN	0	0.036	0.003	2.130	-8.367	-6.442	3.358	-2.184	-3.100	0.015
5	A	197	THR	0	-0.030	-0.019	3.566	-1.993	-1.012	0.005	-0.428	-0.557	0.001
6	A	198	LEU	0	-0.020	-0.010	5.862	0.057	0.057	0.000	0.000	0.000	0.000
7	A	199	LYS	1	0.896	0.943	7.055	0.079	0.079	0.000	0.000	0.000	0.000
8	A	200	ASN	0	0.048	0.013	7.983	0.010	0.010	0.000	0.000	0.000	0.000
9	A	201	GLU	-1	-0.869	-0.898	9.714	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	202	LEU	0	0.038	0.018	11.674	0.013	0.013	0.000	0.000	0.000	0.000
11	A	203	ILE	0	0.031	0.011	11.193	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	204	ARG	1	0.845	0.922	13.191	0.301	0.301	0.000	0.000	0.000	0.000
13	A	205	ALA	0	0.018	0.018	15.718	0.017	0.017	0.000	0.000	0.000	0.000
14	A	206	ILE	0	0.010	-0.007	17.413	0.011	0.011	0.000	0.000	0.000	0.000
15	A	207	SER	0	-0.008	-0.014	17.549	0.005	0.005	0.000	0.000	0.000	0.000
16	A	208	GLU	-1	-0.854	-0.920	17.885	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	209	GLU	-1	-0.827	-0.901	21.643	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	210	LYS	1	0.882	0.936	21.887	0.057	0.057	0.000	0.000	0.000	0.000
19	A	211	ASN	0	-0.003	0.015	22.363	0.008	0.008	0.000	0.000	0.000	0.000
20	A	212	LYS	1	0.840	0.898	24.455	0.081	0.081	0.000	0.000	0.000	0.000
21	A	213	THR	0	-0.030	-0.016	27.648	0.002	0.002	0.000	0.000	0.000	0.000
22	A	214	GLN	0	-0.010	-0.010	27.186	0.006	0.006	0.000	0.000	0.000	0.000
23	A	215	ASN	0	-0.063	-0.011	29.241	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	216	ASN	0	0.025	-0.001	31.330	0.000	0.000	0.000	0.000	0.000	0.000
25	A	217	PHE	0	-0.046	-0.025	31.646	0.000	0.000	0.000	0.000	0.000	0.000
26	A	218	GLY	0	0.019	0.018	35.127	0.000	0.000	0.000	0.000	0.000	0.000
27	A	219	PHE	0	-0.054	-0.019	38.012	0.003	0.003	0.000	0.000	0.000	0.000
28	A	220	ARG	1	0.836	0.895	39.769	0.030	0.030	0.000	0.000	0.000	0.000
29	A	221	GLU	-1	-0.759	-0.819	42.772	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	222	THR	0	-0.014	0.001	44.721	0.000	0.000	0.000	0.000	0.000	0.000
31	A	223	TYR	0	-0.033	-0.047	48.153	0.001	0.001	0.000	0.000	0.000	0.000
32	A	224	ASP	-1	-0.759	-0.851	50.931	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	225	GLN	0	-0.028	-0.042	46.987	0.002	0.002	0.000	0.000	0.000	0.000
34	A	226	PHE	0	0.035	-0.005	43.722	0.000	0.000	0.000	0.000	0.000	0.000
35	A	227	LYS	1	0.846	0.906	48.143	0.020	0.020	0.000	0.000	0.000	0.000
36	A	228	MET	0	-0.042	0.017	44.241	0.002	0.002	0.000	0.000	0.000	0.000
37	A	229	LYS	1	0.830	0.916	49.415	0.017	0.017	0.000	0.000	0.000	0.000
38	A	230	ASP	-1	-0.826	-0.894	51.002	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	231	SER	0	0.076	0.006	51.755	0.001	0.001	0.000	0.000	0.000	0.000
40	A	232	ALA	0	-0.028	-0.020	47.406	0.001	0.001	0.000	0.000	0.000	0.000
41	A	233	PHE	0	-0.038	-0.032	43.154	0.001	0.001	0.000	0.000	0.000	0.000
42	A	234	GLU	-1	-0.853	-0.896	47.939	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	235	LEU	0	-0.053	-0.010	50.020	0.001	0.001	0.000	0.000	0.000	0.000
44	A	236	LEU	0	-0.030	-0.021	44.198	0.001	0.001	0.000	0.000	0.000	0.000
45	A	237	ASP	-1	-0.853	-0.904	46.808	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	238	VAL	0	-0.058	-0.030	41.075	0.000	0.000	0.000	0.000	0.000	0.000
47	A	239	ILE	0	0.042	0.020	39.042	0.001	0.001	0.000	0.000	0.000	0.000
48	A	240	SER	0	-0.148	-0.103	36.479	0.001	0.001	0.000	0.000	0.000	0.000
49	A	241	SER	0	-0.035	-0.037	38.345	0.000	0.000	0.000	0.000	0.000	0.000
50	A	242	ALA	0	0.049	0.044	37.996	0.001	0.001	0.000	0.000	0.000	0.000
51	A	243	LYS	1	0.943	0.956	33.577	0.021	0.021	0.000	0.000	0.000	0.000
52	A	244	VAL	0	-0.041	-0.023	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	245	TYR	0	0.001	0.007	41.234	0.000	0.000	0.000	0.000	0.000	0.000
54	A	246	ASP	-1	-0.839	-0.931	43.318	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	247	ARG	1	0.913	0.948	42.311	0.004	0.004	0.000	0.000	0.000	0.000
56	A	248	SER	0	-0.036	-0.006	46.208	0.000	0.000	0.000	0.000	0.000	0.000
57	A	249	TYR	0	-0.064	-0.035	47.415	0.000	0.000	0.000	0.000	0.000	0.000
58	A	250	ALA	0	-0.028	-0.005	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	251	PRO	0	0.012	0.011	45.282	0.001	0.001	0.000	0.000	0.000	0.000
60	A	252	GLN	0	0.063	0.027	46.923	0.000	0.000	0.000	0.000	0.000	0.000
61	A	253	LEU	0	-0.038	-0.012	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	254	ASN	0	0.041	0.035	46.328	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	255	SER	0	-0.017	0.006	48.514	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	256	ASN	0	-0.018	-0.018	48.011	0.000	0.000	0.000	0.000	0.000	0.000
65	A	257	THR	0	0.002	0.000	46.724	0.000	0.000	0.000	0.000	0.000	0.000
66	A	258	PRO	0	0.019	0.003	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	259	GLU	-1	-0.868	-0.939	40.952	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	260	ALA	0	0.010	0.012	41.390	0.000	0.000	0.000	0.000	0.000	0.000
69	A	261	GLU	-1	-0.816	-0.886	41.873	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	262	ASN	0	-0.050	-0.025	35.573	0.000	0.000	0.000	0.000	0.000	0.000
71	A	263	GLU	-1	-0.708	-0.839	38.142	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	264	ARG	1	0.786	0.859	39.581	0.022	0.022	0.000	0.000	0.000	0.000
73	A	265	ASN	0	-0.023	-0.039	37.368	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	266	LYS	1	0.850	0.940	33.307	0.026	0.026	0.000	0.000	0.000	0.000
75	A	267	PHE	0	0.014	-0.001	36.182	0.000	0.000	0.000	0.000	0.000	0.000
76	A	268	TYR	0	-0.034	-0.063	38.444	0.000	0.000	0.000	0.000	0.000	0.000
77	A	269	ALA	0	0.030	0.021	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	270	LEU	0	-0.088	-0.024	33.449	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	271	MET	0	-0.056	-0.007	34.799	0.000	0.000	0.000	0.000	0.000	0.000
80	A	272	ASP	-1	-0.839	-0.908	31.777	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	273	PHE	0	-0.029	-0.013	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	274	ASP	-1	-0.835	-0.904	36.690	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	275	GLN	0	0.007	-0.013	38.832	0.004	0.004	0.000	0.000	0.000	0.000
84	A	276	TYR	0	-0.028	-0.011	42.265	0.002	0.002	0.000	0.000	0.000	0.000
85	A	277	LYS	1	0.841	0.919	36.816	0.030	0.030	0.000	0.000	0.000	0.000
86	A	278	ILE	0	-0.037	-0.015	39.454	0.002	0.002	0.000	0.000	0.000	0.000
87	A	279	GLU	-1	-0.865	-0.926	43.167	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	280	GLN	0	-0.005	0.007	45.301	0.002	0.002	0.000	0.000	0.000	0.000
89	A	281	PHE	0	0.024	0.002	43.353	0.002	0.002	0.000	0.000	0.000	0.000
90	A	282	GLY	0	0.028	-0.003	46.179	0.002	0.002	0.000	0.000	0.000	0.000
91	A	283	SER	0	0.027	0.000	48.211	0.001	0.001	0.000	0.000	0.000	0.000
92	A	284	ILE	0	-0.020	-0.002	47.790	0.001	0.001	0.000	0.000	0.000	0.000
93	A	285	MET	0	-0.066	-0.036	47.027	0.002	0.002	0.000	0.000	0.000	0.000
94	A	286	GLU	-1	-0.889	-0.951	50.690	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	287	ALA	0	-0.006	-0.004	53.857	0.001	0.001	0.000	0.000	0.000	0.000
96	A	288	LEU	0	-0.062	-0.032	50.679	0.001	0.001	0.000	0.000	0.000	0.000
97	A	289	TYR	0	-0.043	-0.056	54.123	0.001	0.001	0.000	0.000	0.000	0.000
98	A	290	ASN	0	-0.052	-0.015	55.751	0.000	0.000	0.000	0.000	0.000	0.000
99	A	291	GLU	-1	-0.877	-0.919	58.323	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	292	ASN	0	0.056	0.008	57.720	0.000	0.000	0.000	0.000	0.000	0.000
101	A	293	GLN	0	-0.039	-0.017	57.337	0.000	0.000	0.000	0.000	0.000	0.000
102	A	294	ASN	0	-0.044	-0.026	54.335	0.001	0.001	0.000	0.000	0.000	0.000
103	A	295	HIS	0	-0.010	-0.015	52.981	0.000	0.000	0.000	0.000	0.000	0.000
104	A	296	SER	0	-0.039	-0.015	51.625	0.000	0.000	0.000	0.000	0.000	0.000
105	A	297	LEU	0	0.001	0.010	48.282	0.000	0.000	0.000	0.000	0.000	0.000
106	A	298	ILE	0	0.041	0.026	48.096	0.000	0.000	0.000	0.000	0.000	0.000
107	A	299	ARG	1	0.906	0.955	47.206	0.005	0.005	0.000	0.000	0.000	0.000
108	A	300	GLU	-1	-0.832	-0.908	43.105	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	301	LEU	0	-0.008	-0.004	43.480	0.000	0.000	0.000	0.000	0.000	0.000
110	A	302	MET	0	0.026	0.032	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	303	ILE	0	-0.022	-0.007	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	304	SER	0	-0.060	-0.032	39.305	0.000	0.000	0.000	0.000	0.000	0.000
113	A	305	GLY	0	0.080	0.038	37.646	0.000	0.000	0.000	0.000	0.000	0.000
114	A	306	LEU	0	0.022	0.001	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	307	GLY	0	0.029	0.015	36.145	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	308	THR	0	-0.050	-0.032	32.657	0.003	0.003	0.000	0.000	0.000	0.000
117	A	309	GLN	0	-0.003	-0.009	30.490	0.002	0.002	0.000	0.000	0.000	0.000
118	A	310	ILE	0	0.014	0.011	31.381	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	311	SER	0	-0.032	-0.029	30.815	0.001	0.001	0.000	0.000	0.000	0.000
120	A	312	PHE	0	-0.007	-0.009	25.932	0.004	0.004	0.000	0.000	0.000	0.000
121	A	313	GLU	-1	-0.795	-0.885	26.578	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	314	LEU	0	-0.017	-0.003	26.712	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	315	ALA	0	0.001	-0.002	24.609	0.003	0.003	0.000	0.000	0.000	0.000
124	A	316	LEU	0	-0.003	-0.005	21.899	0.005	0.005	0.000	0.000	0.000	0.000
125	A	317	GLU	-1	-0.885	-0.932	21.769	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	318	GLU	-1	-0.840	-0.915	22.078	0.008	0.008	0.000	0.000	0.000	0.000
127	A	319	ILE	0	0.014	-0.008	17.466	0.012	0.012	0.000	0.000	0.000	0.000
128	A	320	ASN	0	-0.001	0.009	17.744	0.003	0.003	0.000	0.000	0.000	0.000
129	A	321	LYS	1	0.903	0.953	17.651	0.011	0.011	0.000	0.000	0.000	0.000
130	A	322	LYS	1	0.808	0.893	17.604	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	323	ILE	0	-0.013	-0.011	12.239	0.028	0.028	0.000	0.000	0.000	0.000
132	A	324	GLU	-1	-0.950	-0.970	13.284	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	325	ILE	0	0.011	0.000	15.073	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	326	PHE	0	0.023	-0.004	13.029	0.003	0.003	0.000	0.000	0.000	0.000
135	A	327	ASN	0	0.022	0.019	9.996	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	328	GLN	0	0.021	0.007	11.586	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	329	ASP	-1	-0.825	-0.901	14.365	0.018	0.018	0.000	0.000	0.000	0.000
138	A	330	TYR	0	-0.062	-0.034	5.098	0.236	0.236	0.000	0.000	0.000	0.000
139	A	331	LEU	0	-0.023	-0.013	9.474	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	332	ASN	0	-0.098	-0.053	11.752	0.010	0.010	0.000	0.000	0.000	0.000
141	A	333	ALA	0	-0.021	-0.007	12.911	0.023	0.023	0.000	0.000	0.000	0.000
142	A	334	LYS	1	0.873	0.932	13.924	0.024	0.024	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.046	-0.010	11.879	0.029	0.029	0.000	0.000	0.000	0.000
144	A	336	ASN	0	0.033	0.014	10.804	0.052	0.052	0.000	0.000	0.000	0.000
145	A	337	SER	0	0.045	0.007	6.073	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	338	PHE	0	0.020	0.021	7.780	0.324	0.324	0.000	0.000	0.000	0.000
147	A	339	ASP	-1	-0.781	-0.893	10.367	0.268	0.268	0.000	0.000	0.000	0.000
148	A	340	PHE	0	0.029	0.007	7.638	0.016	0.016	0.000	0.000	0.000	0.000
149	A	341	THR	0	-0.026	-0.037	7.509	0.216	0.216	0.000	0.000	0.000	0.000
150	A	342	MET	0	0.014	0.022	9.380	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	343	LYS	1	0.961	0.999	13.072	-0.263	-0.263	0.000	0.000	0.000	0.000
152	A	344	LEU	0	0.008	0.009	8.556	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	345	LYS	1	0.871	0.920	12.421	-0.509	-0.509	0.000	0.000	0.000	0.000
154	A	346	GLU	-1	-0.898	-0.939	13.797	0.096	0.096	0.000	0.000	0.000	0.000
155	A	347	LEU	0	0.003	-0.001	14.857	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	348	LYS	1	0.836	0.896	13.388	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	349	SER	0	-0.015	-0.010	16.469	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	350	LYS	1	0.827	0.901	19.367	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	351	LEU	0	0.032	0.019	18.081	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	352	ASN	0	-0.003	-0.013	18.953	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	353	GLN	0	-0.049	-0.014	22.217	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	354	ILE	0	0.004	-0.003	23.314	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	355	LEU	0	0.027	0.020	21.604	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	356	ASP	-1	-0.837	-0.904	25.732	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	357	LYS	1	0.869	0.958	28.080	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.797	0.869	29.025	0.035	0.035	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.776	0.865	26.276	0.026	0.026	0.000	0.000	0.000	0.000
168	A	360	GLU	-1	-0.846	-0.896	31.557	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	361	TRP	0	0.006	-0.005	34.030	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	362	SER	0	0.034	0.020	34.366	0.000	0.000	0.000	0.000	0.000	0.000
171	A	363	ARG	1	0.869	0.922	30.222	0.014	0.014	0.000	0.000	0.000	0.000
172	A	364	GLN	0	-0.011	-0.021	37.317	0.001	0.001	0.000	0.000	0.000	0.000
173	A	365	ALA	0	-0.008	0.003	39.474	0.000	0.000	0.000	0.000	0.000	0.000
174	A	366	ASP	-1	-0.815	-0.908	37.890	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	367	GLY	0	-0.008	-0.003	41.259	0.000	0.000	0.000	0.000	0.000	0.000
176	A	368	LEU	0	-0.036	0.003	43.347	0.001	0.001	0.000	0.000	0.000	0.000
177	A	369	ILE	0	0.038	0.018	42.437	0.000	0.000	0.000	0.000	0.000	0.000
178	A	370	ALA	0	-0.013	0.001	44.609	0.000	0.000	0.000	0.000	0.000	0.000
179	A	371	ASN	0	-0.085	-0.027	46.553	0.001	0.001	0.000	0.000	0.000	0.000
180	A	372	ALA	0	0.073	0.027	49.322	0.000	0.000	0.000	0.000	0.000	0.000
181	A	373	SER	0	-0.025	-0.024	48.175	0.000	0.000	0.000	0.000	0.000	0.000
182	A	374	SER	0	-0.023	-0.005	50.312	0.000	0.000	0.000	0.000	0.000	0.000
183	A	375	ASN	0	-0.022	-0.022	53.205	0.001	0.001	0.000	0.000	0.000	0.000
184	A	376	SER	0	0.057	0.046	52.935	0.001	0.001	0.000	0.000	0.000	0.000
185	A	377	SER	0	0.003	-0.008	55.313	0.001	0.001	0.000	0.000	0.000	0.000
186	A	378	LEU	0	-0.054	-0.017	57.990	0.000	0.000	0.000	0.000	0.000	0.000
187	A	379	SER	0	-0.028	-0.019	57.647	0.001	0.001	0.000	0.000	0.000	0.000
188	A	380	ASP	-1	-0.797	-0.880	59.790	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	381	SER	0	0.099	0.040	57.508	0.000	0.000	0.000	0.000	0.000	0.000
190	A	382	LYS	1	0.907	0.963	56.788	0.004	0.004	0.000	0.000	0.000	0.000
191	A	383	SER	0	-0.073	-0.083	56.858	0.001	0.001	0.000	0.000	0.000	0.000
192	A	384	LEU	0	-0.004	0.020	52.347	0.000	0.000	0.000	0.000	0.000	0.000
193	A	385	ALA	0	0.049	0.019	52.519	0.000	0.000	0.000	0.000	0.000	0.000
194	A	386	GLU	-1	-0.864	-0.924	52.042	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	387	TYR	0	-0.020	-0.020	48.322	0.001	0.001	0.000	0.000	0.000	0.000
196	A	388	ILE	0	0.074	0.033	46.815	0.001	0.001	0.000	0.000	0.000	0.000
197	A	389	LYS	1	0.852	0.908	47.455	0.002	0.002	0.000	0.000	0.000	0.000
198	A	390	LYS	1	0.855	0.928	48.843	0.002	0.002	0.000	0.000	0.000	0.000
199	A	391	ARG	1	0.799	0.904	46.467	0.003	0.003	0.000	0.000	0.000	0.000
200	A	392	TYR	0	0.008	0.004	43.120	0.000	0.000	0.000	0.000	0.000	0.000
201	A	393	LEU	0	0.030	0.028	42.404	0.000	0.000	0.000	0.000	0.000	0.000
202	A	394	ASP	-1	-0.839	-0.914	42.444	0.004	0.004	0.000	0.000	0.000	0.000
203	A	395	ASN	0	-0.054	-0.023	39.014	0.003	0.003	0.000	0.000	0.000	0.000
204	A	396	MET	0	-0.013	-0.001	37.897	0.001	0.001	0.000	0.000	0.000	0.000
205	A	397	GLN	0	-0.034	-0.038	38.091	0.001	0.001	0.000	0.000	0.000	0.000
206	A	398	ASN	0	-0.037	-0.041	36.599	0.004	0.004	0.000	0.000	0.000	0.000
207	A	399	ALA	0	-0.052	-0.015	33.854	0.003	0.003	0.000	0.000	0.000	0.000
208	A	400	ARG	1	0.979	0.995	33.229	0.000	0.000	0.000	0.000	0.000	0.000
209	A	401	GLN	0	-0.074	-0.042	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	402	SER	0	0.023	0.017	30.496	0.002	0.002	0.000	0.000	0.000	0.000
211	A	403	VAL	0	-0.008	0.008	28.483	0.005	0.005	0.000	0.000	0.000	0.000
212	A	404	LEU	0	0.017	0.017	29.135	0.002	0.002	0.000	0.000	0.000	0.000
213	A	405	GLU	-1	-0.846	-0.933	30.426	0.025	0.025	0.000	0.000	0.000	0.000
214	A	406	ALA	0	-0.016	0.003	25.445	0.006	0.006	0.000	0.000	0.000	0.000
215	A	407	TYR	0	0.036	-0.011	25.774	0.005	0.005	0.000	0.000	0.000	0.000
216	A	408	ILE	0	-0.004	-0.009	26.636	0.003	0.003	0.000	0.000	0.000	0.000
217	A	409	SER	0	-0.081	-0.043	25.106	0.007	0.007	0.000	0.000	0.000	0.000
218	A	410	ILE	0	-0.012	0.003	20.923	0.014	0.014	0.000	0.000	0.000	0.000
219	A	411	MET	0	-0.015	0.045	22.821	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:193:SER)