FMO DATABASE

FMODB ID: 85Y5Y

Calculation Name: 2FYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q47083

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2645670.567378
FMO2-HF: Nuclear repulsion	2558867.371515
FMO2-HF: Total energy	-86803.195863
FMO2-MP2: Total energy	-87061.264794

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:85:SER)

Summations of interaction energy for fragment #1(A:85: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.
-16.776	-11.365	4.403	-3.824	-5.989	0

Interaction energy analysis for fragmet #1(A:85:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.002

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	87	MET	0	-0.068	-0.033	2.668	-6.631	-3.889	1.680	-1.740	-2.682	0.014
4	A	88	THR	0	-0.063	-0.053	2.718	-2.910	-0.886	0.629	-1.133	-1.520	-0.010
5	A	89	ASN	0	0.024	0.023	4.530	-1.187	-1.111	-0.001	-0.018	-0.056	0.000
6	A	90	ASP	-1	-0.867	-0.933	6.509	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	91	THR	0	-0.106	-0.041	7.573	0.323	0.323	0.000	0.000	0.000	0.000
8	A	92	SER	0	0.055	0.024	9.359	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	93	GLY	0	-0.015	-0.023	12.661	0.110	0.110	0.000	0.000	0.000	0.000
10	A	94	VAL	0	-0.012	0.006	15.361	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	95	LEU	0	-0.011	0.021	13.135	0.023	0.023	0.000	0.000	0.000	0.000
12	A	96	THR	0	0.042	0.021	16.572	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	97	ILE	0	-0.023	-0.007	16.205	0.029	0.029	0.000	0.000	0.000	0.000
14	A	98	ALA	0	0.032	0.022	20.752	0.003	0.003	0.000	0.000	0.000	0.000
15	A	99	THR	0	-0.024	-0.040	22.912	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	100	THR	0	0.028	0.006	25.198	0.010	0.010	0.000	0.000	0.000	0.000
17	A	101	HIS	0	0.021	0.008	26.375	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	102	THR	0	0.017	-0.002	26.950	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	103	GLN	0	0.024	0.015	23.002	0.009	0.009	0.000	0.000	0.000	0.000
20	A	104	ALA	0	0.022	0.011	22.388	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	105	ARG	1	0.753	0.857	22.788	0.242	0.242	0.000	0.000	0.000	0.000
22	A	106	TYR	0	-0.021	-0.008	24.026	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	107	SER	0	-0.050	-0.031	20.635	0.021	0.021	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.018	0.008	17.819	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	109	PRO	0	0.001	0.003	16.757	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.851	-0.892	14.730	-0.750	-0.750	0.000	0.000	0.000	0.000
27	A	111	VAL	0	0.036	0.006	12.446	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	112	ILE	0	-0.012	-0.011	11.810	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	113	LYS	1	0.798	0.890	12.163	0.720	0.720	0.000	0.000	0.000	0.000
30	A	114	ALA	0	0.105	0.047	8.395	-0.206	-0.206	0.000	0.000	0.000	0.000
31	A	115	PHE	0	-0.007	-0.012	7.209	-0.569	-0.569	0.000	0.000	0.000	0.000
32	A	116	ARG	1	0.927	0.954	7.920	0.709	0.709	0.000	0.000	0.000	0.000
33	A	117	GLU	-1	-0.949	-0.963	6.076	-2.151	-2.151	0.000	0.000	0.000	0.000
34	A	118	LEU	0	-0.060	-0.015	2.503	-1.957	-1.592	2.096	-0.900	-1.561	-0.004
35	A	119	PHE	0	-0.014	-0.020	4.308	-0.726	-0.522	-0.001	-0.033	-0.170	0.000
36	A	120	PRO	0	0.022	0.028	5.954	0.477	0.477	0.000	0.000	0.000	0.000
37	A	121	GLU	-1	-0.901	-0.943	8.950	-0.472	-0.472	0.000	0.000	0.000	0.000
38	A	122	VAL	0	-0.074	-0.023	10.147	0.224	0.224	0.000	0.000	0.000	0.000
39	A	123	ARG	1	0.845	0.908	12.586	0.304	0.304	0.000	0.000	0.000	0.000
40	A	124	LEU	0	-0.007	-0.004	14.223	0.054	0.054	0.000	0.000	0.000	0.000
41	A	125	GLU	-1	-0.839	-0.896	16.104	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	126	LEU	0	-0.011	-0.013	18.442	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	127	ILE	0	0.014	0.017	21.954	0.020	0.020	0.000	0.000	0.000	0.000
44	A	128	GLN	0	-0.017	-0.017	25.606	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	129	GLY	0	0.031	0.016	27.928	0.012	0.012	0.000	0.000	0.000	0.000
46	A	130	THR	0	-0.061	-0.075	30.435	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.027	-0.009	30.551	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	132	GLN	0	0.023	0.029	31.600	0.006	0.006	0.000	0.000	0.000	0.000
49	A	133	GLU	-1	-0.799	-0.846	31.788	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	134	ILE	0	-0.023	0.004	26.142	0.000	0.000	0.000	0.000	0.000	0.000
51	A	135	ALA	0	0.016	0.011	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	136	THR	0	-0.014	-0.020	29.862	0.008	0.008	0.000	0.000	0.000	0.000
53	A	137	LEU	0	0.000	-0.004	26.990	0.004	0.004	0.000	0.000	0.000	0.000
54	A	138	LEU	0	-0.020	0.010	23.103	0.001	0.001	0.000	0.000	0.000	0.000
55	A	139	GLN	0	-0.108	-0.075	26.763	0.013	0.013	0.000	0.000	0.000	0.000
56	A	140	ASN	0	-0.065	-0.034	29.901	0.018	0.018	0.000	0.000	0.000	0.000
57	A	141	GLY	0	0.002	0.007	25.510	0.010	0.010	0.000	0.000	0.000	0.000
58	A	142	GLU	-1	-0.908	-0.943	25.075	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	143	ALA	0	-0.048	-0.033	22.765	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	144	ASP	-1	-0.838	-0.895	18.277	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	145	ILE	0	-0.031	-0.024	15.869	0.018	0.018	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.026	0.018	20.602	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	147	ILE	0	-0.021	-0.010	18.868	0.007	0.007	0.000	0.000	0.000	0.000
64	A	148	ALA	0	0.029	0.016	23.433	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	149	SER	0	0.038	0.002	26.589	0.002	0.002	0.000	0.000	0.000	0.000
66	A	150	GLU	-1	-0.819	-0.883	28.918	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	151	ARG	1	0.908	0.936	30.825	0.091	0.091	0.000	0.000	0.000	0.000
68	A	152	LEU	0	0.006	0.005	25.721	0.008	0.008	0.000	0.000	0.000	0.000
69	A	153	SER	0	-0.011	-0.006	29.127	0.002	0.002	0.000	0.000	0.000	0.000
70	A	154	ASN	0	-0.056	-0.025	30.267	0.004	0.004	0.000	0.000	0.000	0.000
71	A	155	ASP	-1	-0.776	-0.863	31.152	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	156	PRO	0	0.015	-0.002	31.544	0.001	0.001	0.000	0.000	0.000	0.000
73	A	157	GLN	0	-0.032	-0.012	31.064	0.007	0.007	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.044	-0.004	26.955	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	159	VAL	0	0.002	0.003	24.315	0.013	0.013	0.000	0.000	0.000	0.000
76	A	160	ALA	0	-0.009	-0.007	24.295	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	161	PHE	0	0.032	0.027	21.115	0.015	0.015	0.000	0.000	0.000	0.000
78	A	162	PRO	0	-0.006	-0.001	22.947	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	163	TRP	0	0.003	-0.001	17.289	0.006	0.006	0.000	0.000	0.000	0.000
80	A	164	PHE	0	0.014	-0.004	20.837	0.002	0.002	0.000	0.000	0.000	0.000
81	A	165	ARG	1	0.858	0.918	23.320	0.116	0.116	0.000	0.000	0.000	0.000
82	A	166	TRP	0	-0.017	0.012	26.875	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	167	HIS	0	0.026	-0.001	29.217	0.010	0.010	0.000	0.000	0.000	0.000
84	A	168	HIS	0	-0.032	-0.014	32.708	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	169	SER	0	-0.022	-0.010	34.649	0.003	0.003	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.041	0.004	36.613	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.015	0.013	37.072	0.000	0.000	0.000	0.000	0.000	0.000
88	A	172	VAL	0	-0.006	-0.012	39.789	0.005	0.005	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.058	0.013	42.565	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	174	HIS	0	0.006	0.011	40.310	0.007	0.007	0.000	0.000	0.000	0.000
91	A	175	ASP	-1	-0.898	-0.939	44.995	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	176	HIS	0	-0.023	0.000	46.939	0.004	0.004	0.000	0.000	0.000	0.000
93	A	177	PRO	0	0.026	0.001	48.808	0.000	0.000	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.019	-0.014	46.729	0.002	0.002	0.000	0.000	0.000	0.000
95	A	179	THR	0	-0.037	-0.017	44.803	0.001	0.001	0.000	0.000	0.000	0.000
96	A	180	GLN	0	-0.034	-0.015	47.029	0.003	0.003	0.000	0.000	0.000	0.000
97	A	181	ILE	0	-0.066	-0.016	49.332	0.004	0.004	0.000	0.000	0.000	0.000
98	A	182	SER	0	-0.023	-0.012	47.932	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	183	PRO	0	-0.012	-0.020	47.488	0.003	0.003	0.000	0.000	0.000	0.000
100	A	184	LEU	0	0.048	0.047	43.007	0.002	0.002	0.000	0.000	0.000	0.000
101	A	185	THR	0	0.030	0.013	46.030	0.000	0.000	0.000	0.000	0.000	0.000
102	A	186	LEU	0	0.044	0.031	43.944	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	187	GLU	-1	-0.757	-0.878	47.436	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	188	SER	0	-0.064	-0.033	49.201	0.003	0.003	0.000	0.000	0.000	0.000
105	A	189	ILE	0	0.028	0.006	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	190	ALA	0	0.006	-0.011	47.828	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	191	LYS	1	0.821	0.919	49.968	0.059	0.059	0.000	0.000	0.000	0.000
108	A	192	TRP	0	0.009	-0.001	48.822	0.001	0.001	0.000	0.000	0.000	0.000
109	A	193	PRO	0	0.057	0.035	49.304	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	194	LEU	0	-0.044	-0.018	44.491	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	195	ILE	0	-0.011	0.008	41.267	0.000	0.000	0.000	0.000	0.000	0.000
112	A	196	THR	0	-0.004	-0.034	38.719	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	197	TYR	0	0.005	0.004	33.217	0.002	0.002	0.000	0.000	0.000	0.000
114	A	198	ARG	1	0.944	0.966	38.102	0.126	0.126	0.000	0.000	0.000	0.000
115	A	199	GLN	0	-0.030	-0.029	38.639	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	200	GLY	0	-0.002	-0.001	37.782	0.000	0.000	0.000	0.000	0.000	0.000
117	A	201	ILE	0	-0.057	-0.022	33.823	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	202	THR	0	0.011	0.003	31.140	0.003	0.003	0.000	0.000	0.000	0.000
119	A	203	GLY	0	0.109	0.065	32.995	0.001	0.001	0.000	0.000	0.000	0.000
120	A	204	ARG	1	0.790	0.875	34.822	0.099	0.099	0.000	0.000	0.000	0.000
121	A	205	SER	0	-0.029	-0.034	36.588	0.006	0.006	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.907	0.936	33.461	0.108	0.108	0.000	0.000	0.000	0.000
123	A	207	ILE	0	-0.007	0.015	38.072	0.004	0.004	0.000	0.000	0.000	0.000
124	A	208	ASP	-1	-0.777	-0.867	41.103	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.840	-0.901	42.263	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	210	ALA	0	0.016	0.011	42.349	0.004	0.004	0.000	0.000	0.000	0.000
127	A	211	PHE	0	-0.018	-0.020	44.318	0.003	0.003	0.000	0.000	0.000	0.000
128	A	212	ALA	0	0.041	0.027	47.016	0.004	0.004	0.000	0.000	0.000	0.000
129	A	213	ARG	1	0.696	0.800	40.911	0.070	0.070	0.000	0.000	0.000	0.000
130	A	214	LYS	1	0.788	0.882	48.680	0.057	0.057	0.000	0.000	0.000	0.000
131	A	215	GLY	0	-0.020	0.003	51.092	0.002	0.002	0.000	0.000	0.000	0.000
132	A	216	LEU	0	-0.074	-0.036	50.596	0.001	0.001	0.000	0.000	0.000	0.000
133	A	217	LEU	0	0.000	-0.012	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	218	ALA	0	0.004	0.006	46.289	0.000	0.000	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.854	-0.926	48.299	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	220	ILE	0	-0.081	-0.036	44.094	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.022	0.021	47.128	0.001	0.001	0.000	0.000	0.000	0.000
138	A	222	LEU	0	-0.022	-0.008	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	223	SER	0	-0.022	-0.019	42.147	0.000	0.000	0.000	0.000	0.000	0.000
140	A	224	ALA	0	0.024	0.026	37.963	0.000	0.000	0.000	0.000	0.000	0.000
141	A	225	GLN	0	-0.008	-0.025	35.612	0.010	0.010	0.000	0.000	0.000	0.000
142	A	226	ASP	-1	-0.829	-0.920	32.856	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	227	SER	0	0.076	0.026	31.759	0.011	0.011	0.000	0.000	0.000	0.000
144	A	228	ASP	-1	-0.742	-0.838	31.239	-0.216	-0.216	0.000	0.000	0.000	0.000
145	A	229	VAL	0	0.012	0.012	34.563	0.008	0.008	0.000	0.000	0.000	0.000
146	A	230	ILE	0	-0.026	-0.008	36.269	0.007	0.007	0.000	0.000	0.000	0.000
147	A	231	LYS	1	0.859	0.942	30.945	0.214	0.214	0.000	0.000	0.000	0.000
148	A	232	THR	0	-0.023	-0.017	37.954	0.005	0.005	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.017	-0.023	40.233	0.008	0.008	0.000	0.000	0.000	0.000
150	A	234	VAL	0	-0.019	0.000	41.148	0.006	0.006	0.000	0.000	0.000	0.000
151	A	235	ALA	0	0.017	0.012	41.203	0.005	0.005	0.000	0.000	0.000	0.000
152	A	236	LEU	0	-0.084	-0.032	43.215	0.004	0.004	0.000	0.000	0.000	0.000
153	A	237	GLY	0	0.017	0.011	45.923	0.005	0.005	0.000	0.000	0.000	0.000
154	A	238	LEU	0	-0.084	-0.034	46.185	0.004	0.004	0.000	0.000	0.000	0.000
155	A	239	GLY	0	0.015	-0.006	47.092	0.004	0.004	0.000	0.000	0.000	0.000
156	A	240	ILE	0	-0.034	0.005	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	241	GLY	0	0.048	0.013	40.584	0.001	0.001	0.000	0.000	0.000	0.000
158	A	242	LEU	0	-0.054	-0.013	39.050	0.001	0.001	0.000	0.000	0.000	0.000
159	A	243	VAL	0	0.012	0.009	34.151	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	244	ALA	0	0.012	0.004	30.172	0.004	0.004	0.000	0.000	0.000	0.000
161	A	245	GLU	-1	-0.769	-0.850	29.167	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	246	GLN	0	0.053	0.012	25.291	0.009	0.009	0.000	0.000	0.000	0.000
163	A	247	SER	0	-0.065	-0.054	27.454	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	248	SER	0	0.031	0.012	29.697	0.003	0.003	0.000	0.000	0.000	0.000
165	A	249	GLY	0	-0.031	-0.003	26.271	0.001	0.001	0.000	0.000	0.000	0.000
166	A	250	GLU	-1	-0.832	-0.916	25.778	-0.279	-0.279	0.000	0.000	0.000	0.000
167	A	251	GLN	0	-0.071	-0.042	27.817	0.005	0.005	0.000	0.000	0.000	0.000
168	A	252	GLU	-1	-0.929	-0.952	31.118	-0.175	-0.175	0.000	0.000	0.000	0.000
169	A	253	GLU	-1	-0.763	-0.873	32.957	-0.169	-0.169	0.000	0.000	0.000	0.000
170	A	254	GLU	-1	-0.833	-0.900	36.539	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	255	ASN	0	-0.091	-0.056	38.856	0.009	0.009	0.000	0.000	0.000	0.000
172	A	256	LEU	0	-0.045	-0.018	39.187	0.007	0.007	0.000	0.000	0.000	0.000
173	A	257	ILE	0	0.047	0.027	39.021	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	258	ARG	1	0.750	0.841	32.852	0.172	0.172	0.000	0.000	0.000	0.000
175	A	259	LEU	0	0.006	0.010	38.039	0.001	0.001	0.000	0.000	0.000	0.000
176	A	260	ASP	-1	-0.835	-0.927	36.605	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	261	THR	0	0.006	-0.020	37.888	0.006	0.006	0.000	0.000	0.000	0.000
178	A	262	ARG	1	0.798	0.888	31.839	0.135	0.135	0.000	0.000	0.000	0.000
179	A	263	HIS	0	-0.073	-0.029	37.307	0.001	0.001	0.000	0.000	0.000	0.000
180	A	264	LEU	0	-0.073	-0.033	40.423	0.006	0.006	0.000	0.000	0.000	0.000
181	A	265	PHE	0	0.026	0.009	37.970	0.002	0.002	0.000	0.000	0.000	0.000
182	A	266	ASP	-1	-0.801	-0.867	36.960	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	267	ALA	0	-0.045	-0.013	31.591	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	268	ASN	0	0.003	-0.005	30.843	0.012	0.012	0.000	0.000	0.000	0.000
185	A	269	THR	0	-0.016	-0.028	26.606	0.001	0.001	0.000	0.000	0.000	0.000
186	A	270	VAL	0	-0.047	0.010	23.313	0.003	0.003	0.000	0.000	0.000	0.000
187	A	271	TRP	0	0.015	-0.009	24.227	0.005	0.005	0.000	0.000	0.000	0.000
188	A	272	LEU	0	0.009	0.000	17.806	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	273	GLY	0	-0.018	-0.007	21.793	0.026	0.026	0.000	0.000	0.000	0.000
190	A	274	LEU	0	0.063	0.019	18.613	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	275	LYS	1	0.897	0.945	22.870	0.083	0.083	0.000	0.000	0.000	0.000
192	A	276	ARG	1	0.872	0.911	24.612	0.038	0.038	0.000	0.000	0.000	0.000
193	A	277	GLY	0	0.008	0.004	26.189	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	278	GLN	0	-0.062	-0.024	22.262	0.010	0.010	0.000	0.000	0.000	0.000
195	A	279	LEU	0	0.029	-0.001	20.853	0.001	0.001	0.000	0.000	0.000	0.000
196	A	280	GLN	0	0.035	-0.006	17.021	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	281	ARG	1	0.841	0.932	12.083	0.264	0.264	0.000	0.000	0.000	0.000
198	A	282	ASN	0	0.013	-0.012	8.603	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	283	TYR	0	0.036	-0.008	9.469	0.022	0.022	0.000	0.000	0.000	0.000
200	A	284	VAL	0	-0.001	0.010	10.444	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	285	TRP	0	-0.011	-0.026	12.604	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	286	ARG	1	0.863	0.919	5.872	-0.260	-0.260	0.000	0.000	0.000	0.000
203	A	287	PHE	0	0.043	0.016	10.191	-0.102	-0.102	0.000	0.000	0.000	0.000
204	A	288	LEU	0	0.010	0.005	12.169	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	289	GLU	-1	-0.855	-0.906	8.961	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	290	LEU	0	-0.039	-0.020	7.967	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	291	CYS	0	-0.080	-0.022	11.048	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	292	ASN	0	-0.022	-0.031	14.753	0.032	0.032	0.000	0.000	0.000	0.000
209	A	293	ALA	0	0.054	0.028	14.131	0.035	0.035	0.000	0.000	0.000	0.000
210	A	294	GLY	0	-0.029	-0.002	15.118	0.057	0.057	0.000	0.000	0.000	0.000
211	A	295	LEU	0	-0.065	-0.027	16.847	0.036	0.036	0.000	0.000	0.000	0.000
212	A	296	SER	0	0.004	-0.025	14.573	0.000	0.000	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.041	0.006	10.906	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	298	GLU	-1	-0.813	-0.907	14.010	0.340	0.340	0.000	0.000	0.000	0.000
215	A	299	ASP	-1	-0.811	-0.858	16.896	0.109	0.109	0.000	0.000	0.000	0.000
216	A	300	ILE	0	-0.005	0.007	15.582	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	301	LYS	1	0.818	0.899	13.545	-0.287	-0.287	0.000	0.000	0.000	0.000
218	A	302	ARG	1	0.829	0.895	19.409	-0.155	-0.155	0.000	0.000	0.000	0.000
219	A	303	GLN	0	0.015	0.003	22.489	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	304	VAL	0	-0.026	-0.003	21.114	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	305	MET	0	-0.042	-0.021	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	306	GLU	-1	-0.971	-0.968	25.144	0.028	0.028	0.000	0.000	0.000	0.000
223	A	307	SER	0	-0.038	-0.001	27.958	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:SER)