FMO DATABASE

FMODB ID: M357Z

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2709044.391943
FMO2-HF: Nuclear repulsion	2619393.90277
FMO2-HF: Total energy	-89650.489172
FMO2-MP2: Total energy	-89911.782955

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.
-17.129	-17.167	14.15	-6.205	-7.907	0.039

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 : 0.038 / q_NPA : 0.018

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	0.001	0.014	2.588	-3.987	-0.870	1.655	-1.807	-2.965	0.015
4	A	196	GLN	0	0.046	0.007	1.895	-9.138	-13.357	12.456	-3.956	-4.281	0.022
5	A	197	THR	0	-0.007	0.003	3.734	-2.832	-1.768	0.039	-0.442	-0.661	0.002
6	A	198	LEU	0	-0.025	-0.006	5.988	-0.307	-0.307	0.000	0.000	0.000	0.000
7	A	199	LYS	1	0.901	0.931	6.714	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	200	ASN	0	0.019	-0.001	7.496	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	201	GLU	-1	-0.910	-0.936	9.394	0.482	0.482	0.000	0.000	0.000	0.000
10	A	202	LEU	0	-0.010	-0.005	11.335	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	203	ILE	0	0.058	0.027	10.903	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	204	ARG	1	0.847	0.911	13.410	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	205	ALA	0	-0.009	0.004	15.347	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	206	ILE	0	0.011	-0.008	16.742	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	207	SER	0	0.001	-0.009	17.299	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	208	GLU	-1	-0.847	-0.905	18.172	0.018	0.018	0.000	0.000	0.000	0.000
17	A	209	GLU	-1	-0.829	-0.911	21.397	0.092	0.092	0.000	0.000	0.000	0.000
18	A	210	LYS	1	0.896	0.942	21.600	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	211	ASN	0	0.000	0.013	22.234	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	212	LYS	1	0.863	0.920	24.651	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	213	THR	0	-0.031	-0.010	27.548	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	214	GLN	0	-0.052	-0.033	26.688	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	215	ASN	0	-0.034	-0.009	29.193	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	216	ASN	0	-0.003	0.009	31.206	0.000	0.000	0.000	0.000	0.000	0.000
25	A	217	PHE	0	-0.042	-0.037	32.158	0.001	0.001	0.000	0.000	0.000	0.000
26	A	218	GLY	0	0.008	0.013	35.374	0.000	0.000	0.000	0.000	0.000	0.000
27	A	219	PHE	0	-0.007	0.012	37.848	0.002	0.002	0.000	0.000	0.000	0.000
28	A	220	ARG	1	0.861	0.908	39.459	0.002	0.002	0.000	0.000	0.000	0.000
29	A	221	GLU	-1	-0.773	-0.820	42.737	0.009	0.009	0.000	0.000	0.000	0.000
30	A	222	THR	0	-0.002	0.004	44.311	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	223	TYR	0	-0.032	-0.045	47.740	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	224	ASP	-1	-0.802	-0.886	50.789	0.011	0.011	0.000	0.000	0.000	0.000
33	A	225	GLN	0	-0.014	-0.041	46.871	0.004	0.004	0.000	0.000	0.000	0.000
34	A	226	PHE	0	0.029	-0.009	43.295	0.002	0.002	0.000	0.000	0.000	0.000
35	A	227	LYS	1	0.867	0.939	47.839	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	228	MET	0	-0.040	0.000	44.274	0.002	0.002	0.000	0.000	0.000	0.000
37	A	229	LYS	1	0.828	0.917	49.434	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	230	ASP	-1	-0.839	-0.893	50.920	0.009	0.009	0.000	0.000	0.000	0.000
39	A	231	SER	0	0.073	0.006	51.473	0.001	0.001	0.000	0.000	0.000	0.000
40	A	232	ALA	0	-0.019	-0.009	47.218	0.000	0.000	0.000	0.000	0.000	0.000
41	A	233	PHE	0	-0.022	-0.022	43.078	0.001	0.001	0.000	0.000	0.000	0.000
42	A	234	GLU	-1	-0.833	-0.888	47.860	0.012	0.012	0.000	0.000	0.000	0.000
43	A	235	LEU	0	-0.081	-0.026	49.453	0.000	0.000	0.000	0.000	0.000	0.000
44	A	236	LEU	0	-0.036	-0.024	43.708	0.003	0.003	0.000	0.000	0.000	0.000
45	A	237	ASP	-1	-0.863	-0.916	46.505	0.013	0.013	0.000	0.000	0.000	0.000
46	A	238	VAL	0	-0.076	-0.044	40.726	0.003	0.003	0.000	0.000	0.000	0.000
47	A	239	ILE	0	0.042	0.008	38.218	0.001	0.001	0.000	0.000	0.000	0.000
48	A	240	SER	0	-0.148	-0.073	35.856	0.000	0.000	0.000	0.000	0.000	0.000
49	A	241	SER	0	-0.066	-0.059	37.763	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	242	ALA	0	0.055	0.040	37.808	0.002	0.002	0.000	0.000	0.000	0.000
51	A	243	LYS	1	0.955	0.959	32.932	0.017	0.017	0.000	0.000	0.000	0.000
52	A	244	VAL	0	-0.042	-0.025	37.717	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	245	TYR	0	-0.007	0.002	40.579	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	246	ASP	-1	-0.885	-0.960	42.919	0.009	0.009	0.000	0.000	0.000	0.000
55	A	247	ARG	1	0.977	0.985	42.197	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	248	SER	0	-0.008	0.007	45.737	0.001	0.001	0.000	0.000	0.000	0.000
57	A	249	TYR	0	-0.068	-0.031	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	250	ALA	0	-0.024	0.002	44.657	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	251	PRO	0	0.023	0.018	44.880	0.001	0.001	0.000	0.000	0.000	0.000
60	A	252	GLN	0	0.059	0.025	46.579	0.002	0.002	0.000	0.000	0.000	0.000
61	A	253	LEU	0	-0.015	0.001	42.369	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	254	ASN	0	0.032	0.026	45.864	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	255	SER	0	-0.025	-0.003	47.938	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	256	ASN	0	-0.028	-0.026	47.740	0.001	0.001	0.000	0.000	0.000	0.000
65	A	257	THR	0	0.003	0.007	46.360	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	258	PRO	0	0.026	0.000	42.581	0.001	0.001	0.000	0.000	0.000	0.000
67	A	259	GLU	-1	-0.878	-0.947	40.830	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	260	ALA	0	0.006	0.007	41.161	0.003	0.003	0.000	0.000	0.000	0.000
69	A	261	GLU	-1	-0.850	-0.900	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	262	ASN	0	-0.051	-0.024	35.332	0.005	0.005	0.000	0.000	0.000	0.000
71	A	263	GLU	-1	-0.728	-0.847	37.621	0.026	0.026	0.000	0.000	0.000	0.000
72	A	264	ARG	1	0.817	0.874	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	265	ASN	0	-0.051	-0.053	36.975	0.002	0.002	0.000	0.000	0.000	0.000
74	A	266	LYS	1	0.869	0.943	32.666	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	267	PHE	0	0.025	0.010	35.673	0.006	0.006	0.000	0.000	0.000	0.000
76	A	268	TYR	0	-0.033	-0.061	37.755	0.004	0.004	0.000	0.000	0.000	0.000
77	A	269	ALA	0	0.045	0.034	32.461	0.002	0.002	0.000	0.000	0.000	0.000
78	A	270	LEU	0	-0.083	-0.015	33.298	0.007	0.007	0.000	0.000	0.000	0.000
79	A	271	MET	0	-0.062	-0.014	34.597	0.008	0.008	0.000	0.000	0.000	0.000
80	A	272	ASP	-1	-0.880	-0.928	31.811	0.054	0.054	0.000	0.000	0.000	0.000
81	A	273	PHE	0	-0.060	-0.037	32.419	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	274	ASP	-1	-0.860	-0.906	36.760	0.026	0.026	0.000	0.000	0.000	0.000
83	A	275	GLN	0	0.009	-0.017	38.854	0.001	0.001	0.000	0.000	0.000	0.000
84	A	276	TYR	0	0.001	-0.008	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	277	LYS	1	0.873	0.948	37.002	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	278	ILE	0	-0.031	-0.016	39.219	0.001	0.001	0.000	0.000	0.000	0.000
87	A	279	GLU	-1	-0.875	-0.926	43.097	0.018	0.018	0.000	0.000	0.000	0.000
88	A	280	GLN	0	0.024	0.014	45.115	0.002	0.002	0.000	0.000	0.000	0.000
89	A	281	PHE	0	0.000	-0.018	43.115	0.002	0.002	0.000	0.000	0.000	0.000
90	A	282	GLY	0	0.028	-0.009	45.845	0.000	0.000	0.000	0.000	0.000	0.000
91	A	283	SER	0	0.006	0.003	47.904	0.000	0.000	0.000	0.000	0.000	0.000
92	A	284	ILE	0	-0.020	-0.004	47.521	0.000	0.000	0.000	0.000	0.000	0.000
93	A	285	MET	0	-0.071	-0.036	46.668	0.001	0.001	0.000	0.000	0.000	0.000
94	A	286	GLU	-1	-0.898	-0.955	50.291	0.017	0.017	0.000	0.000	0.000	0.000
95	A	287	ALA	0	-0.028	-0.011	53.386	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	288	LEU	0	-0.041	-0.027	50.515	0.000	0.000	0.000	0.000	0.000	0.000
97	A	289	TYR	0	-0.042	-0.050	53.544	0.001	0.001	0.000	0.000	0.000	0.000
98	A	290	ASN	0	-0.065	-0.019	55.419	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	291	GLU	-1	-0.871	-0.914	58.315	0.021	0.021	0.000	0.000	0.000	0.000
100	A	292	ASN	0	0.047	0.003	57.659	0.002	0.002	0.000	0.000	0.000	0.000
101	A	293	GLN	0	-0.024	-0.003	57.214	0.000	0.000	0.000	0.000	0.000	0.000
102	A	294	ASN	0	-0.066	-0.047	53.942	0.003	0.003	0.000	0.000	0.000	0.000
103	A	295	HIS	0	-0.012	-0.007	52.649	0.002	0.002	0.000	0.000	0.000	0.000
104	A	296	SER	0	-0.020	-0.012	51.091	0.001	0.001	0.000	0.000	0.000	0.000
105	A	297	LEU	0	0.023	0.021	48.037	0.002	0.002	0.000	0.000	0.000	0.000
106	A	298	ILE	0	0.042	0.038	47.731	0.002	0.002	0.000	0.000	0.000	0.000
107	A	299	ARG	1	0.915	0.946	46.792	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	300	GLU	-1	-0.883	-0.923	43.685	0.049	0.049	0.000	0.000	0.000	0.000
109	A	301	LEU	0	-0.025	-0.028	43.404	0.003	0.003	0.000	0.000	0.000	0.000
110	A	302	MET	0	0.018	0.022	42.112	0.003	0.003	0.000	0.000	0.000	0.000
111	A	303	ILE	0	0.003	0.013	40.726	0.001	0.001	0.000	0.000	0.000	0.000
112	A	304	SER	0	-0.060	-0.024	38.990	0.004	0.004	0.000	0.000	0.000	0.000
113	A	305	GLY	0	0.083	0.040	37.256	0.005	0.005	0.000	0.000	0.000	0.000
114	A	306	LEU	0	0.036	0.013	36.277	0.003	0.003	0.000	0.000	0.000	0.000
115	A	307	GLY	0	0.000	-0.004	35.880	0.000	0.000	0.000	0.000	0.000	0.000
116	A	308	THR	0	-0.063	-0.053	32.309	0.007	0.007	0.000	0.000	0.000	0.000
117	A	309	GLN	0	0.003	-0.018	30.190	0.013	0.013	0.000	0.000	0.000	0.000
118	A	310	ILE	0	0.021	0.020	31.125	0.000	0.000	0.000	0.000	0.000	0.000
119	A	311	SER	0	-0.030	-0.021	30.436	0.000	0.000	0.000	0.000	0.000	0.000
120	A	312	PHE	0	-0.005	-0.002	25.506	0.009	0.009	0.000	0.000	0.000	0.000
121	A	313	GLU	-1	-0.786	-0.878	26.294	0.037	0.037	0.000	0.000	0.000	0.000
122	A	314	LEU	0	-0.020	-0.007	26.440	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	315	ALA	0	0.009	0.006	24.342	0.002	0.002	0.000	0.000	0.000	0.000
124	A	316	LEU	0	-0.012	-0.007	21.765	0.013	0.013	0.000	0.000	0.000	0.000
125	A	317	GLU	-1	-0.886	-0.939	21.169	0.001	0.001	0.000	0.000	0.000	0.000
126	A	318	GLU	-1	-0.835	-0.927	21.789	0.057	0.057	0.000	0.000	0.000	0.000
127	A	319	ILE	0	-0.029	-0.025	17.190	0.012	0.012	0.000	0.000	0.000	0.000
128	A	320	ASN	0	-0.005	0.000	17.167	0.030	0.030	0.000	0.000	0.000	0.000
129	A	321	LYS	1	0.934	0.963	17.049	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	322	LYS	1	0.797	0.907	17.234	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	323	ILE	0	-0.011	-0.005	11.691	0.027	0.027	0.000	0.000	0.000	0.000
132	A	324	GLU	-1	-0.960	-0.967	12.935	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	325	ILE	0	0.018	0.001	14.700	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	326	PHE	0	0.023	-0.005	12.584	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	327	ASN	0	0.042	0.025	9.105	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	328	GLN	0	0.038	0.016	11.113	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	329	ASP	-1	-0.807	-0.877	13.909	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	330	TYR	0	-0.066	-0.033	5.126	0.287	0.287	0.000	0.000	0.000	0.000
139	A	331	LEU	0	-0.028	-0.015	9.452	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	332	ASN	0	-0.132	-0.077	11.542	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	333	ALA	0	-0.024	-0.009	12.781	0.038	0.038	0.000	0.000	0.000	0.000
142	A	334	LYS	1	0.882	0.937	13.765	0.114	0.114	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.068	-0.026	11.498	0.064	0.064	0.000	0.000	0.000	0.000
144	A	336	ASN	0	0.092	0.054	10.808	0.042	0.042	0.000	0.000	0.000	0.000
145	A	337	SER	0	0.045	-0.002	6.162	0.016	0.016	0.000	0.000	0.000	0.000
146	A	338	PHE	0	0.012	0.017	7.932	0.452	0.452	0.000	0.000	0.000	0.000
147	A	339	ASP	-1	-0.836	-0.922	10.608	0.377	0.377	0.000	0.000	0.000	0.000
148	A	340	PHE	0	0.029	0.004	7.198	0.085	0.085	0.000	0.000	0.000	0.000
149	A	341	THR	0	-0.035	-0.035	7.732	0.330	0.330	0.000	0.000	0.000	0.000
150	A	342	MET	0	0.002	0.008	9.562	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	343	LYS	1	0.970	1.002	12.891	-0.335	-0.335	0.000	0.000	0.000	0.000
152	A	344	LEU	0	0.005	0.007	8.325	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	345	LYS	1	0.882	0.933	12.221	-0.996	-0.996	0.000	0.000	0.000	0.000
154	A	346	GLU	-1	-0.901	-0.946	13.672	0.244	0.244	0.000	0.000	0.000	0.000
155	A	347	LEU	0	0.008	-0.001	14.383	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	348	LYS	1	0.875	0.936	13.171	-0.612	-0.612	0.000	0.000	0.000	0.000
157	A	349	SER	0	-0.045	-0.025	16.203	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	350	LYS	1	0.896	0.948	19.157	-0.265	-0.265	0.000	0.000	0.000	0.000
159	A	351	LEU	0	0.034	0.022	17.760	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	352	ASN	0	-0.007	-0.021	18.578	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	353	GLN	0	-0.002	0.017	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	354	ILE	0	-0.016	-0.012	23.329	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	355	LEU	0	0.026	0.026	21.720	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	356	ASP	-1	-0.873	-0.919	25.770	0.165	0.165	0.000	0.000	0.000	0.000
165	A	357	LYS	1	0.860	0.936	27.759	-0.142	-0.142	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.837	0.896	28.797	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.788	0.875	26.119	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	360	GLU	-1	-0.870	-0.929	31.479	0.095	0.095	0.000	0.000	0.000	0.000
169	A	361	TRP	0	-0.005	-0.013	33.726	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	362	SER	0	0.041	0.009	34.286	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	363	ARG	1	0.928	0.970	30.268	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	364	GLN	0	-0.030	-0.020	37.380	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	365	ALA	0	-0.005	0.005	39.319	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	366	ASP	-1	-0.820	-0.906	37.929	0.054	0.054	0.000	0.000	0.000	0.000
175	A	367	GLY	0	-0.033	-0.009	41.264	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	368	LEU	0	-0.018	-0.014	43.369	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	369	ILE	0	0.038	0.020	42.520	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	370	ALA	0	-0.011	0.010	44.696	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	371	ASN	0	-0.125	-0.059	46.607	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	372	ALA	0	0.048	0.009	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	373	SER	0	-0.043	-0.029	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	374	SER	0	-0.024	-0.004	50.455	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	375	ASN	0	0.014	-0.005	53.195	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	376	SER	0	0.081	0.053	52.880	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	377	SER	0	0.007	-0.003	55.036	0.000	0.000	0.000	0.000	0.000	0.000
186	A	378	LEU	0	-0.050	-0.019	57.905	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	379	SER	0	-0.084	-0.029	57.304	0.001	0.001	0.000	0.000	0.000	0.000
188	A	380	ASP	-1	-0.768	-0.867	59.366	0.028	0.028	0.000	0.000	0.000	0.000
189	A	381	SER	0	0.082	0.037	57.652	0.002	0.002	0.000	0.000	0.000	0.000
190	A	382	LYS	1	0.939	0.973	56.762	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	383	SER	0	-0.067	-0.091	56.648	0.002	0.002	0.000	0.000	0.000	0.000
192	A	384	LEU	0	0.028	0.045	52.065	0.002	0.002	0.000	0.000	0.000	0.000
193	A	385	ALA	0	0.058	0.025	52.431	0.002	0.002	0.000	0.000	0.000	0.000
194	A	386	GLU	-1	-0.857	-0.921	51.866	0.042	0.042	0.000	0.000	0.000	0.000
195	A	387	TYR	0	0.016	0.007	48.677	0.003	0.003	0.000	0.000	0.000	0.000
196	A	388	ILE	0	0.052	0.028	46.748	0.003	0.003	0.000	0.000	0.000	0.000
197	A	389	LYS	1	0.849	0.909	47.278	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	390	LYS	1	0.835	0.925	48.038	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	391	ARG	1	0.828	0.907	46.343	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	392	TYR	0	0.022	0.010	42.730	0.003	0.003	0.000	0.000	0.000	0.000
201	A	393	LEU	0	0.022	0.027	42.586	0.002	0.002	0.000	0.000	0.000	0.000
202	A	394	ASP	-1	-0.837	-0.915	42.316	0.066	0.066	0.000	0.000	0.000	0.000
203	A	395	ASN	0	-0.051	-0.030	38.963	0.007	0.007	0.000	0.000	0.000	0.000
204	A	396	MET	0	-0.034	-0.002	37.789	0.004	0.004	0.000	0.000	0.000	0.000
205	A	397	GLN	0	-0.024	-0.046	37.836	0.004	0.004	0.000	0.000	0.000	0.000
206	A	398	ASN	0	-0.040	-0.028	36.451	0.005	0.005	0.000	0.000	0.000	0.000
207	A	399	ALA	0	-0.027	-0.002	33.664	0.007	0.007	0.000	0.000	0.000	0.000
208	A	400	ARG	1	0.984	0.998	33.024	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	401	GLN	0	-0.028	-0.029	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	402	SER	0	-0.006	0.017	30.456	0.008	0.008	0.000	0.000	0.000	0.000
211	A	403	VAL	0	0.003	0.006	28.274	0.011	0.011	0.000	0.000	0.000	0.000
212	A	404	LEU	0	-0.007	0.003	28.902	0.004	0.004	0.000	0.000	0.000	0.000
213	A	405	GLU	-1	-0.865	-0.939	30.254	0.107	0.107	0.000	0.000	0.000	0.000
214	A	406	ALA	0	-0.014	0.002	25.334	0.008	0.008	0.000	0.000	0.000	0.000
215	A	407	TYR	0	0.028	-0.006	25.492	0.008	0.008	0.000	0.000	0.000	0.000
216	A	408	ILE	0	-0.003	-0.007	26.388	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	409	SER	0	-0.093	-0.045	25.105	0.006	0.006	0.000	0.000	0.000	0.000
218	A	410	ILE	0	-0.014	-0.002	20.544	0.022	0.022	0.000	0.000	0.000	0.000
219	A	411	MET	0	-0.012	0.029	22.301	-0.002	-0.002	0.000	0.000	0.000	0.000

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