FMO DATABASE

FMODB ID: RY5K8

Calculation Name: 3H5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H5T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMF0

Base Structure: X-ray

Registration Date: 2023-09-26

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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4656893.194754
FMO2-HF: Nuclear repulsion	4529351.06949
FMO2-HF: Total energy	-127542.125264
FMO2-MP2: Total energy	-127915.310386

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-5.178	1.237	1.515	-2.948	-4.982	-0.009

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	9	TYR	0	0.042	0.011	3.033	-6.471	-3.840	0.128	-1.433	-1.326	-0.003
4	A	10	GLY	0	0.013	0.007	5.420	-0.302	-0.302	0.000	0.000	0.000	0.000
5	A	11	THR	0	0.024	0.017	2.679	-1.881	-0.150	0.434	-0.765	-1.400	-0.004
6	A	12	LEU	0	0.033	0.003	4.183	1.139	1.317	-0.001	-0.013	-0.164	0.000
7	A	13	ALA	0	-0.038	-0.019	6.498	0.739	0.739	0.000	0.000	0.000	0.000
8	A	14	SER	0	0.021	0.016	8.204	0.555	0.555	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.028	0.016	6.872	0.405	0.405	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.043	-0.028	10.290	0.313	0.313	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.007	-0.002	12.383	0.216	0.216	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.861	0.934	13.186	1.452	1.452	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.042	-0.028	13.899	0.151	0.151	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.008	0.021	16.608	0.104	0.104	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.044	-0.010	14.039	0.094	0.094	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.021	0.005	15.240	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	23	ARG	1	1.021	0.988	9.938	1.015	1.015	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.021	-0.019	11.017	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.026	0.023	13.408	0.043	0.043	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.072	0.030	8.671	0.080	0.080	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.006	0.002	9.707	0.018	0.018	0.000	0.000	0.000	0.000
22	A	28	ASN	0	0.011	0.001	10.673	0.146	0.146	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.030	0.031	12.245	0.121	0.121	0.000	0.000	0.000	0.000
24	A	30	TYR	0	0.010	-0.009	8.468	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.043	-0.023	9.200	0.320	0.320	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.792	0.904	13.169	0.379	0.379	0.000	0.000	0.000	0.000
27	A	33	PRO	0	0.053	0.015	15.994	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.798	-0.907	17.826	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.107	-0.040	18.416	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.058	-0.025	15.859	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.013	-0.017	20.594	0.011	0.011	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.047	0.014	20.734	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.822	-0.909	20.996	-0.385	-0.385	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.037	-0.012	17.611	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.921	0.963	14.581	0.333	0.333	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.051	-0.034	15.699	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.998	1.015	16.370	0.559	0.559	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.053	-0.026	11.618	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.021	-0.019	11.692	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.770	-0.869	11.954	-0.757	-0.757	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.080	-0.037	11.548	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.045	-0.035	7.982	-0.253	-0.253	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.907	-0.949	8.494	-1.003	-1.003	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.872	-0.927	10.469	-1.125	-1.125	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.145	-0.076	6.828	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.009	0.015	6.729	-0.503	-0.503	0.000	0.000	0.000	0.000
47	A	53	TYR	0	-0.068	-0.035	2.646	-2.858	-0.983	0.954	-0.737	-2.092	-0.002
48	A	68	ALA	0	0.009	0.005	19.545	0.005	0.005	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.000	-0.012	20.433	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.066	-0.028	20.938	0.073	0.073	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.033	0.029	19.269	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	72	GLY	0	0.038	0.011	22.749	0.039	0.039	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.027	-0.015	22.495	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.040	-0.002	25.652	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.028	0.014	27.768	0.001	0.001	0.000	0.000	0.000	0.000
56	A	76	THR	0	-0.021	0.006	30.117	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.805	-0.885	31.521	0.244	0.244	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.878	-0.928	32.822	0.273	0.273	0.000	0.000	0.000	0.000
59	A	79	LEU	0	-0.028	-0.035	27.100	0.016	0.016	0.000	0.000	0.000	0.000
60	A	80	THR	0	-0.022	-0.022	28.229	0.028	0.028	0.000	0.000	0.000	0.000
61	A	81	TYR	0	0.061	0.027	28.376	0.018	0.018	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.022	-0.016	24.515	0.011	0.011	0.000	0.000	0.000	0.000
63	A	83	PHE	0	-0.077	-0.060	21.530	0.060	0.060	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.910	-0.944	25.110	0.361	0.361	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.802	-0.845	27.459	0.333	0.333	0.000	0.000	0.000	0.000
66	A	86	MET	0	-0.013	-0.034	24.456	0.037	0.037	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.042	0.033	23.497	0.035	0.035	0.000	0.000	0.000	0.000
68	A	88	SER	0	0.011	-0.020	23.715	0.017	0.017	0.000	0.000	0.000	0.000
69	A	89	VAL	0	-0.038	0.002	20.129	0.042	0.042	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.938	-0.966	19.186	0.675	0.675	0.000	0.000	0.000	0.000
71	A	91	PHE	0	-0.017	-0.014	18.806	0.050	0.050	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.035	0.002	19.251	0.035	0.035	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.006	0.007	15.208	0.089	0.089	0.000	0.000	0.000	0.000
74	A	94	GLY	0	-0.028	-0.024	14.676	0.119	0.119	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.039	-0.017	15.634	0.007	0.007	0.000	0.000	0.000	0.000
76	A	96	ALA	0	-0.032	-0.022	14.497	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	GLN	0	-0.045	-0.003	10.175	0.141	0.141	0.000	0.000	0.000	0.000
78	A	98	ALA	0	-0.049	-0.012	11.608	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	99	ALA	0	-0.014	-0.002	13.825	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.038	0.021	11.481	0.100	0.100	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.962	-0.981	11.334	1.600	1.600	0.000	0.000	0.000	0.000
82	A	102	THR	0	-0.090	-0.036	13.883	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	103	GLN	0	-0.017	-0.005	17.116	0.046	0.046	0.000	0.000	0.000	0.000
84	A	104	LEU	0	0.041	0.016	18.276	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.029	-0.022	20.613	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.013	-0.002	22.837	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.005	-0.013	25.980	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.006	0.005	29.610	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.016	-0.003	32.113	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	110	SER	0	0.009	0.001	34.897	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	111	PRO	0	0.076	0.041	37.025	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	112	ALA	0	-0.007	0.002	39.121	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	113	SER	0	0.021	-0.002	42.759	0.001	0.001	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.050	-0.026	45.537	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.039	0.002	40.744	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.774	-0.871	44.111	0.146	0.146	0.000	0.000	0.000	0.000
97	A	117	HIS	0	0.000	-0.041	42.761	0.005	0.005	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.014	0.008	42.909	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	SER	0	-0.041	-0.039	42.409	0.006	0.006	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.024	0.011	39.103	0.010	0.010	0.000	0.000	0.000	0.000
101	A	121	GLN	0	0.009	-0.017	38.148	0.009	0.009	0.000	0.000	0.000	0.000
102	A	122	GLN	0	-0.051	-0.007	38.960	0.009	0.009	0.000	0.000	0.000	0.000
103	A	123	LEU	0	0.006	0.022	34.104	0.008	0.008	0.000	0.000	0.000	0.000
104	A	124	VAL	0	0.034	0.010	33.838	0.014	0.014	0.000	0.000	0.000	0.000
105	A	125	ASN	0	-0.032	-0.017	34.021	0.014	0.014	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.096	-0.043	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.018	0.033	30.065	0.016	0.016	0.000	0.000	0.000	0.000
108	A	128	ALA	0	-0.023	-0.011	28.888	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.042	-0.024	25.515	0.028	0.028	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.823	-0.919	24.456	0.341	0.341	0.000	0.000	0.000	0.000
111	A	131	GLY	0	0.000	-0.014	25.694	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.054	-0.025	25.909	0.029	0.029	0.000	0.000	0.000	0.000
113	A	133	VAL	0	0.030	0.012	22.159	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	134	ILE	0	-0.019	-0.026	25.643	0.010	0.010	0.000	0.000	0.000	0.000
115	A	135	TYR	0	-0.035	-0.038	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	SER	0	0.016	0.007	28.290	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.019	-0.004	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.024	0.019	34.059	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.791	0.860	37.653	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	140	GLY	0	0.012	0.000	39.336	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.823	-0.893	37.549	0.206	0.206	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.021	0.006	39.265	0.001	0.001	0.000	0.000	0.000	0.000
123	A	143	HIS	0	-0.036	-0.044	35.390	0.003	0.003	0.000	0.000	0.000	0.000
124	A	144	ILE	0	0.001	0.008	34.234	0.008	0.008	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.816	-0.902	36.517	0.154	0.154	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.060	-0.032	37.622	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.002	-0.006	31.829	0.001	0.001	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.830	0.906	35.219	-0.160	-0.160	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.054	-0.027	37.160	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.819	0.911	31.363	-0.262	-0.262	0.000	0.000	0.000	0.000
131	A	151	GLY	0	-0.031	-0.009	35.621	0.001	0.001	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.064	-0.026	29.250	0.002	0.002	0.000	0.000	0.000	0.000
133	A	153	PRO	0	-0.003	0.003	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.034	0.006	28.137	0.023	0.023	0.000	0.000	0.000	0.000
135	A	155	VAL	0	0.011	0.013	24.094	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.017	-0.013	27.573	0.017	0.017	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.018	0.010	25.528	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	ASP	-1	-0.846	-0.908	27.585	0.303	0.303	0.000	0.000	0.000	0.000
139	A	159	GLN	0	-0.080	-0.040	29.976	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	160	PRO	0	0.000	0.012	32.184	0.013	0.013	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.052	0.016	34.188	0.002	0.002	0.000	0.000	0.000	0.000
142	A	162	ARG	1	0.949	0.957	35.516	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.770	-0.845	34.921	0.156	0.156	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.935	-0.979	35.672	0.128	0.128	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.012	0.003	34.544	0.005	0.005	0.000	0.000	0.000	0.000
146	A	166	MET	0	-0.046	-0.011	31.420	0.011	0.011	0.000	0.000	0.000	0.000
147	A	167	PRO	0	0.002	0.012	27.654	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.013	0.013	29.199	0.015	0.015	0.000	0.000	0.000	0.000
149	A	169	ILE	0	0.008	0.005	23.557	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	170	ALA	0	0.032	0.012	27.251	0.019	0.019	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.029	0.056	28.025	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	172	ASN	0	0.009	0.003	29.928	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	173	ASN	0	0.087	0.027	32.366	0.003	0.003	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.851	0.908	34.922	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.812	0.886	34.368	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.003	-0.006	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	177	ILE	0	-0.012	0.006	34.023	0.003	0.003	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.039	0.024	36.545	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	179	PRO	0	-0.018	-0.020	34.648	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.024	0.019	36.186	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.017	0.008	37.956	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.038	-0.038	40.701	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.032	0.025	39.028	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.037	-0.012	41.141	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.023	-0.016	43.555	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.835	-0.910	42.939	0.074	0.074	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.085	-0.031	44.490	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.041	-0.023	46.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	189	HIS	1	0.861	0.941	45.660	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.911	0.933	49.063	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.848	0.926	51.310	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.007	-0.008	45.246	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.092	0.055	46.724	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	ILE	0	-0.041	-0.026	42.267	0.003	0.003	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.025	0.021	40.946	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.022	-0.024	39.287	0.003	0.003	0.000	0.000	0.000	0.000
177	A	197	ILE	0	-0.001	0.003	34.127	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.730	0.832	35.997	-0.233	-0.233	0.000	0.000	0.000	0.000
179	A	199	LEU	0	0.004	-0.006	39.056	0.003	0.003	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.880	-0.965	41.732	0.142	0.142	0.000	0.000	0.000	0.000
181	A	201	ARG	1	0.886	0.928	41.877	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.032	-0.002	43.521	0.003	0.003	0.000	0.000	0.000	0.000
183	A	203	ASN	0	-0.020	-0.026	44.259	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	204	ASN	0	-0.031	-0.026	45.228	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.844	-0.914	44.029	0.171	0.171	0.000	0.000	0.000	0.000
186	A	206	GLY	0	0.087	0.052	46.253	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.993	-1.003	47.610	0.102	0.102	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.009	0.023	45.489	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	THR	0	0.023	0.004	48.943	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.851	0.875	50.294	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	211	GLU	-1	-0.943	-0.967	50.817	0.099	0.099	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.804	0.883	43.969	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.015	0.008	44.576	0.005	0.005	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.892	-0.927	46.140	0.096	0.096	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.072	-0.042	47.823	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	216	ALA	0	0.020	0.036	42.915	0.004	0.004	0.000	0.000	0.000	0.000
197	A	217	GLN	0	-0.033	-0.030	41.837	0.001	0.001	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.003	0.024	35.699	0.002	0.002	0.000	0.000	0.000	0.000
199	A	219	GLN	0	0.008	-0.002	36.707	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.001	0.004	32.867	0.009	0.009	0.000	0.000	0.000	0.000
201	A	221	GLN	0	0.060	0.027	34.948	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.887	0.936	38.250	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.855	-0.931	37.900	0.142	0.142	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.850	0.920	30.666	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.046	0.031	38.577	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	226	ARG	1	0.901	0.952	42.027	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.043	0.023	40.628	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.014	-0.003	40.844	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	229	MET	0	0.029	0.015	42.367	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	230	GLU	-1	-0.860	-0.915	44.125	0.098	0.098	0.000	0.000	0.000	0.000
211	A	231	VAL	0	-0.007	0.006	42.097	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	PHE	0	-0.013	-0.018	44.036	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	233	ILE	0	-0.006	0.001	47.989	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.966	-0.970	48.249	0.062	0.062	0.000	0.000	0.000	0.000
215	A	235	ALA	0	-0.063	-0.022	48.811	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	236	GLY	0	-0.050	-0.027	50.804	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.074	-0.029	49.338	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	238	ASP	-1	-0.827	-0.917	53.016	0.075	0.075	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.014	-0.008	51.385	0.002	0.002	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.022	0.006	52.342	0.004	0.004	0.000	0.000	0.000	0.000
221	A	241	THR	0	-0.119	-0.078	54.333	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.047	-0.013	47.902	0.001	0.001	0.000	0.000	0.000	0.000
223	A	243	PRO	0	0.002	0.023	49.705	0.003	0.003	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.012	-0.018	45.045	0.004	0.004	0.000	0.000	0.000	0.000
225	A	245	MET	0	-0.017	0.020	45.823	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.664	-0.812	41.887	0.164	0.164	0.000	0.000	0.000	0.000
227	A	247	CYS	0	-0.048	-0.012	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	248	TRP	0	-0.037	-0.009	40.091	0.013	0.013	0.000	0.000	0.000	0.000
229	A	249	ILE	0	0.013	0.004	37.377	0.010	0.010	0.000	0.000	0.000	0.000
230	A	250	ASN	0	0.002	0.006	32.564	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	251	ASN	0	0.034	0.009	34.422	0.028	0.028	0.000	0.000	0.000	0.000
232	A	252	ARG	1	0.893	0.920	33.739	-0.235	-0.235	0.000	0.000	0.000	0.000
233	A	253	GLN	0	-0.018	-0.014	36.073	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	254	HIS	0	0.068	0.033	39.242	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	255	ASN	0	-0.026	-0.031	35.600	0.000	0.000	0.000	0.000	0.000	0.000
236	A	256	PHE	0	-0.018	0.000	39.305	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.812	-0.893	41.496	0.137	0.137	0.000	0.000	0.000	0.000
238	A	258	VAL	0	0.041	0.020	41.586	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.016	-0.004	42.030	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.802	0.887	44.125	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	261	GLU	-1	-0.895	-0.955	47.085	0.118	0.118	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.043	0.022	45.531	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	263	LEU	0	-0.036	-0.033	45.263	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.932	-0.958	49.352	0.106	0.106	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.062	-0.043	51.810	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	266	HIS	0	-0.031	-0.015	51.476	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	267	PRO	0	0.000	-0.005	51.972	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	ASP	-1	-0.885	-0.924	53.426	0.080	0.080	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.029	-0.001	48.427	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	270	THR	0	-0.033	-0.008	49.237	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.027	-0.025	44.422	0.001	0.001	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.041	0.015	42.057	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	273	LEU	0	-0.010	0.008	39.475	0.005	0.005	0.000	0.000	0.000	0.000
254	A	274	CYS	0	-0.041	-0.001	37.158	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.013	-0.015	36.104	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.030	0.010	31.874	0.008	0.008	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.733	-0.864	29.192	0.256	0.256	0.000	0.000	0.000	0.000
258	A	278	ALA	0	-0.004	0.006	31.889	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	279	LEU	0	0.025	0.007	33.265	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.042	0.020	34.952	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	281	PHE	0	-0.026	-0.031	30.919	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	282	GLY	0	0.002	0.017	35.740	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.046	0.009	38.627	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.047	-0.012	35.665	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.878	-0.921	37.550	0.195	0.195	0.000	0.000	0.000	0.000
266	A	286	TYR	0	-0.003	0.001	39.746	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	287	LEU	0	0.018	0.015	42.229	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.962	0.981	38.027	-0.170	-0.170	0.000	0.000	0.000	0.000
269	A	289	SER	0	-0.122	-0.064	43.231	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.020	-0.013	45.412	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.060	-0.033	46.929	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	292	LYS	1	0.917	0.994	46.949	-0.101	-0.101	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.093	-0.057	42.291	0.006	0.006	0.000	0.000	0.000	0.000
274	A	294	ALA	0	0.088	0.039	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	295	PRO	0	-0.078	-0.047	40.432	0.004	0.004	0.000	0.000	0.000	0.000
276	A	296	ALA	0	-0.010	0.010	43.077	0.001	0.001	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.822	-0.907	46.125	0.092	0.092	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.044	-0.019	43.455	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	299	SER	0	-0.026	-0.022	42.589	0.002	0.002	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.007	0.008	37.786	0.000	0.000	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.016	0.000	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	302	GLY	0	0.018	0.005	33.961	0.002	0.002	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.029	-0.042	30.092	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	304	ASP	-1	-0.780	-0.879	27.414	0.307	0.307	0.000	0.000	0.000	0.000
285	A	305	GLY	0	0.043	0.030	26.487	0.011	0.011	0.000	0.000	0.000	0.000
286	A	306	THR	0	-0.021	-0.013	24.594	0.024	0.024	0.000	0.000	0.000	0.000
287	A	307	HIS	0	0.035	0.007	21.205	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	308	MET	0	0.019	-0.002	23.968	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.004	0.005	27.350	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.034	0.005	24.104	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	311	ALA	0	-0.041	0.002	26.536	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	312	ARG	1	0.799	0.895	28.117	-0.179	-0.179	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.795	-0.852	30.283	0.137	0.137	0.000	0.000	0.000	0.000
294	A	314	LEU	0	-0.013	-0.003	31.471	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	315	THR	0	-0.002	-0.010	32.292	0.002	0.002	0.000	0.000	0.000	0.000
296	A	316	THR	0	-0.038	-0.038	29.915	0.003	0.003	0.000	0.000	0.000	0.000
297	A	317	VAL	0	0.012	0.013	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	318	ILE	0	-0.004	0.003	24.515	0.019	0.019	0.000	0.000	0.000	0.000
299	A	319	GLN	0	0.033	-0.004	25.365	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.007	0.017	20.990	0.037	0.037	0.000	0.000	0.000	0.000
301	A	321	ASN	0	0.034	-0.024	21.800	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	LYS	1	0.967	1.002	12.172	-1.167	-1.167	0.000	0.000	0.000	0.000
303	A	323	LEU	0	-0.024	-0.013	17.097	0.029	0.029	0.000	0.000	0.000	0.000
304	A	324	LYS	1	0.796	0.875	18.582	-0.348	-0.348	0.000	0.000	0.000	0.000
305	A	325	GLY	0	0.048	0.018	19.543	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.032	-0.011	12.601	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	327	LYS	1	0.966	0.971	17.044	-0.274	-0.274	0.000	0.000	0.000	0.000
308	A	328	ALA	0	0.015	0.035	19.799	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.053	0.018	18.635	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	330	GLU	-1	-0.817	-0.910	16.000	0.330	0.330	0.000	0.000	0.000	0.000
311	A	331	THR	0	-0.054	-0.030	18.619	-0.048	-0.048	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.018	-0.006	21.897	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	333	LEU	0	0.013	-0.003	16.856	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	334	LYS	1	0.883	0.927	17.551	-0.292	-0.292	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.039	0.010	22.360	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	336	ILE	0	-0.071	-0.038	22.908	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	337	ASP	-1	-0.977	-0.979	21.596	0.201	0.201	0.000	0.000	0.000	0.000
318	A	338	LYS	1	0.824	0.909	24.313	-0.203	-0.203	0.000	0.000	0.000	0.000
319	A	339	GLU	-1	-0.858	-0.926	22.624	0.090	0.090	0.000	0.000	0.000	0.000
320	A	340	TYR	0	-0.086	-0.038	25.685	0.005	0.005	0.000	0.000	0.000	0.000
321	A	341	VAL	0	-0.030	-0.021	24.088	0.010	0.010	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.976	-0.983	25.822	0.126	0.126	0.000	0.000	0.000	0.000
323	A	343	PRO	0	-0.014	-0.017	28.478	0.015	0.015	0.000	0.000	0.000	0.000
324	A	344	GLU	-1	-0.948	-0.975	30.443	0.153	0.153	0.000	0.000	0.000	0.000
325	A	345	VAL	0	-0.003	0.007	24.856	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	346	GLU	-1	-0.823	-0.905	28.319	0.146	0.146	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.079	-0.041	23.395	0.001	0.001	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.927	-0.965	25.828	0.126	0.126	0.000	0.000	0.000	0.000
329	A	349	THR	0	-0.048	-0.034	26.036	0.019	0.019	0.000	0.000	0.000	0.000
330	A	350	SER	0	0.014	0.004	26.919	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	351	PHE	0	0.003	-0.005	29.006	0.014	0.014	0.000	0.000	0.000	0.000
332	A	352	HIS	0	-0.032	-0.018	28.569	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	353	PRO	0	-0.031	-0.036	31.140	0.002	0.002	0.000	0.000	0.000	0.000
334	A	354	GLY	0	0.011	0.023	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.054	-0.048	33.843	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	356	THR	0	-0.049	-0.022	36.695	0.000	0.000	0.000	0.000	0.000	0.000
337	A	357	VAL	0	0.060	0.029	38.907	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	358	ALA	0	0.012	0.016	40.969	-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:7:GLN)