FMO DATABASE

FMODB ID: K9Q53

Calculation Name: 3HUT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HUT

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RQC5

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5055520.29269
FMO2-HF: Nuclear repulsion	4927741.305643
FMO2-HF: Total energy	-127778.987047
FMO2-MP2: Total energy	-128158.306065

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:-1:LEU)

Summations of interaction energy for fragment #1(A:-1:LEU)

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.
-1.235	2.149	1.542	-1.379	-3.547	0.001

Interaction energy analysis for fragmet #1(A:-1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	41	LEU	0	-0.004	0.013	3.616	-1.944	-0.697	-0.002	-0.521	-0.724	0.001
4	A	42	LEU	0	0.010	-0.005	5.479	0.553	0.553	0.000	0.000	0.000	0.000
5	A	43	LEU	0	0.005	0.016	8.508	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	44	GLY	0	0.031	0.017	12.287	0.095	0.095	0.000	0.000	0.000	0.000
7	A	45	TYR	0	-0.029	-0.030	14.759	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	46	GLU	-1	-0.756	-0.832	17.876	0.045	0.045	0.000	0.000	0.000	0.000
9	A	47	LEU	0	-0.013	-0.020	20.869	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	48	PRO	0	-0.034	0.017	23.628	0.011	0.011	0.000	0.000	0.000	0.000
11	A	49	LEU	0	0.003	-0.011	21.556	0.003	0.003	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.092	-0.077	26.142	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.051	0.018	29.085	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.013	-0.017	32.157	0.002	0.002	0.000	0.000	0.000	0.000
15	A	53	ASN	0	-0.013	-0.023	31.584	0.000	0.000	0.000	0.000	0.000	0.000
16	A	54	ALA	0	-0.014	-0.003	29.015	0.001	0.001	0.000	0.000	0.000	0.000
17	A	55	ALA	0	-0.031	-0.016	28.895	0.008	0.008	0.000	0.000	0.000	0.000
18	A	56	TYR	0	0.002	0.005	29.403	0.003	0.003	0.000	0.000	0.000	0.000
19	A	57	GLY	0	0.068	0.032	25.319	0.000	0.000	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.955	0.983	24.318	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	59	VAL	0	0.039	0.026	25.149	0.007	0.007	0.000	0.000	0.000	0.000
22	A	60	PHE	0	-0.047	-0.024	23.245	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	61	GLN	0	-0.012	0.002	18.749	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.863	-0.896	20.561	0.123	0.123	0.000	0.000	0.000	0.000
25	A	63	ALA	0	0.021	0.018	21.752	0.004	0.004	0.000	0.000	0.000	0.000
26	A	64	ALA	0	-0.006	-0.012	18.031	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.851	0.920	13.990	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	66	LEU	0	0.007	0.009	17.041	0.004	0.004	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.043	-0.030	17.328	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	68	LEU	0	-0.014	-0.011	11.184	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	69	ASP	-1	-0.838	-0.903	12.862	0.306	0.306	0.000	0.000	0.000	0.000
32	A	70	ARG	1	0.807	0.889	13.946	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	71	PHE	0	0.011	0.010	10.101	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	72	ASN	0	0.002	-0.023	8.494	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	73	ALA	0	-0.029	-0.010	10.518	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	74	ALA	0	-0.053	-0.020	13.020	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	75	GLY	0	-0.005	0.002	10.306	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	76	GLY	0	-0.018	-0.002	8.384	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	77	VAL	0	-0.023	-0.010	7.448	0.013	0.013	0.000	0.000	0.000	0.000
40	A	78	GLY	0	-0.020	-0.012	7.980	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	79	GLY	0	-0.004	0.003	6.819	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.789	0.892	2.540	2.110	3.839	0.443	-0.602	-1.570	0.001
43	A	81	PRO	0	0.015	0.009	2.518	-0.534	-0.168	1.103	-0.244	-1.225	-0.001
44	A	82	VAL	0	-0.013	-0.019	4.863	-0.395	-0.419	-0.001	-0.007	0.032	0.000
45	A	83	ASP	-1	-0.875	-0.929	7.546	1.174	1.174	0.000	0.000	0.000	0.000
46	A	84	ILE	0	-0.041	-0.032	9.723	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	85	LEU	0	0.008	0.014	11.080	0.060	0.060	0.000	0.000	0.000	0.000
48	A	86	TYR	0	0.026	-0.011	12.997	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	87	ALA	0	-0.007	-0.006	16.757	0.023	0.023	0.000	0.000	0.000	0.000
50	A	88	ASP	-1	-0.731	-0.851	19.210	0.091	0.091	0.000	0.000	0.000	0.000
51	A	89	SER	0	-0.012	-0.036	22.973	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	90	ARG	1	0.773	0.868	24.820	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.797	-0.864	27.627	0.036	0.036	0.000	0.000	0.000	0.000
54	A	92	ASP	-1	-0.832	-0.887	28.593	0.044	0.044	0.000	0.000	0.000	0.000
55	A	93	ALA	0	0.052	0.002	28.275	0.001	0.001	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.839	-0.913	28.624	0.018	0.018	0.000	0.000	0.000	0.000
57	A	95	GLN	0	-0.024	0.005	23.267	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	96	ALA	0	0.064	0.016	24.064	0.004	0.004	0.000	0.000	0.000	0.000
59	A	97	ARG	1	0.852	0.926	23.597	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.028	-0.031	22.477	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	99	ILE	0	-0.040	-0.009	18.826	0.007	0.007	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.039	0.014	19.054	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	101	ARG	1	0.871	0.934	19.521	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.009	0.012	17.070	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	103	PHE	0	0.007	-0.014	14.452	0.001	0.001	0.000	0.000	0.000	0.000
66	A	104	VAL	0	-0.005	0.005	14.674	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	105	ASP	-1	-0.868	-0.936	15.705	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	106	ASP	-1	-0.829	-0.892	9.661	0.024	0.024	0.000	0.000	0.000	0.000
69	A	107	PRO	0	-0.007	-0.017	9.681	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.810	0.886	4.335	-0.327	-0.261	-0.001	-0.005	-0.060	0.000
71	A	109	VAL	0	-0.044	0.000	7.861	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.057	0.020	10.046	0.000	0.000	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.056	-0.002	12.531	0.014	0.014	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.046	-0.012	14.720	0.030	0.030	0.000	0.000	0.000	0.000
75	A	113	LEU	0	-0.016	0.002	16.536	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	114	GLY	0	0.019	-0.018	19.524	0.016	0.016	0.000	0.000	0.000	0.000
77	A	115	ASP	-1	-0.746	-0.852	22.566	0.051	0.051	0.000	0.000	0.000	0.000
78	A	116	PHE	0	-0.038	-0.016	24.851	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	SER	0	0.002	-0.007	28.224	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	118	SER	0	0.057	0.005	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.006	0.000	31.071	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	120	VAL	0	0.001	0.021	26.975	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	SER	0	0.013	-0.008	26.279	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.022	-0.003	26.927	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	123	ALA	0	-0.062	-0.009	28.929	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.028	0.020	23.464	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.043	0.005	24.703	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	126	SER	0	-0.051	-0.042	25.908	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	127	ILE	0	-0.041	-0.004	22.593	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	128	TYR	0	-0.059	-0.054	19.223	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	129	GLY	0	0.022	0.007	22.623	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.737	0.858	25.403	0.048	0.048	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.826	-0.907	21.176	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	132	GLY	0	-0.019	0.011	20.584	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.038	-0.004	14.619	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	134	PRO	0	-0.038	-0.007	17.413	0.020	0.020	0.000	0.000	0.000	0.000
97	A	135	GLN	0	-0.003	-0.015	19.058	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	136	LEU	0	-0.009	-0.001	20.398	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	137	SER	0	-0.005	0.027	22.472	0.013	0.013	0.000	0.000	0.000	0.000
100	A	138	PRO	0	0.021	0.007	23.767	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	139	THR	0	0.005	-0.041	26.030	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.017	0.031	28.784	0.000	0.000	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.034	0.012	30.488	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	142	HIS	0	0.031	0.012	33.713	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.053	0.004	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.821	-0.894	35.737	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	145	TYR	0	-0.020	-0.032	25.984	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	146	ILE	0	-0.021	0.001	29.233	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.810	0.876	31.461	0.015	0.015	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.041	0.010	28.880	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	149	SER	0	0.018	-0.008	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	150	PRO	0	0.008	-0.012	27.084	0.002	0.002	0.000	0.000	0.000	0.000
113	A	151	TRP	0	0.016	0.022	20.048	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	152	GLN	0	0.004	0.047	23.617	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	153	PHE	0	0.039	0.026	22.868	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.770	0.864	26.078	0.024	0.024	0.000	0.000	0.000	0.000
117	A	155	ALA	0	0.048	0.044	24.804	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	156	ILE	0	-0.025	0.006	26.726	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.013	0.003	30.450	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	158	THR	0	-0.015	-0.030	33.392	0.004	0.004	0.000	0.000	0.000	0.000
121	A	159	PRO	0	-0.015	-0.017	36.238	0.000	0.000	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.025	0.012	39.148	0.000	0.000	0.000	0.000	0.000	0.000
123	A	161	PHE	0	-0.007	-0.002	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.726	-0.831	39.567	0.001	0.001	0.000	0.000	0.000	0.000
125	A	163	GLY	0	0.027	0.030	41.408	0.000	0.000	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.010	-0.025	42.687	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	ASN	0	-0.036	-0.001	39.696	0.000	0.000	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.086	0.011	43.360	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	167	ALA	0	0.008	0.022	46.040	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	ALA	0	-0.028	-0.026	45.762	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	TRP	0	-0.097	-0.051	44.873	0.000	0.000	0.000	0.000	0.000	0.000
132	A	170	MET	0	-0.006	0.013	47.837	0.000	0.000	0.000	0.000	0.000	0.000
133	A	171	ILE	0	0.002	0.007	51.125	0.000	0.000	0.000	0.000	0.000	0.000
134	A	172	GLY	0	-0.048	-0.019	50.149	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.838	-0.897	50.276	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.025	-0.004	52.697	0.001	0.001	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.068	-0.026	54.171	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.029	-0.010	55.992	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.048	-0.011	58.549	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	VAL	0	-0.043	-0.026	54.131	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	ALA	0	0.085	0.050	57.587	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	VAL	0	-0.057	-0.031	52.277	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.047	0.021	53.524	0.000	0.000	0.000	0.000	0.000	0.000
144	A	182	GLY	0	-0.011	-0.008	50.858	0.000	0.000	0.000	0.000	0.000	0.000
145	A	183	VAL	0	-0.019	0.004	47.559	0.001	0.001	0.000	0.000	0.000	0.000
146	A	184	THR	0	0.022	0.002	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	THR	0	-0.028	-0.023	44.901	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.834	-0.929	40.966	0.005	0.005	0.000	0.000	0.000	0.000
149	A	187	TRP	0	0.004	0.018	41.252	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	GLY	0	0.018	0.041	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	189	LEU	0	0.042	0.022	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	SER	0	-0.085	-0.061	43.306	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	191	SER	0	-0.038	-0.036	43.542	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	192	ALA	0	0.056	0.026	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	193	GLN	0	0.016	0.022	48.552	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ALA	0	-0.037	-0.029	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	PHE	0	-0.016	-0.011	46.886	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.780	0.871	48.510	0.003	0.003	0.000	0.000	0.000	0.000
159	A	197	LYS	1	1.001	1.011	48.505	0.015	0.015	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.050	-0.019	47.233	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.023	0.026	49.314	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	GLU	-1	-0.856	-0.930	52.301	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	201	LEU	0	-0.113	-0.053	48.985	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	ARG	1	0.829	0.898	46.208	0.014	0.014	0.000	0.000	0.000	0.000
165	A	203	GLY	0	-0.012	0.005	53.597	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	GLY	0	-0.015	0.004	55.803	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ALA	0	-0.009	-0.020	57.030	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.006	-0.023	54.975	0.001	0.001	0.000	0.000	0.000	0.000
169	A	207	VAL	0	-0.017	-0.011	58.055	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	VAL	0	0.052	0.053	59.764	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	ASN	0	-0.027	-0.020	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	GLU	-1	-0.819	-0.891	57.097	0.003	0.003	0.000	0.000	0.000	0.000
173	A	211	GLU	-1	-0.884	-0.947	53.698	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	212	VAL	0	0.011	0.010	53.804	0.000	0.000	0.000	0.000	0.000	0.000
175	A	213	PRO	0	-0.010	-0.004	52.784	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.019	-0.016	48.771	0.000	0.000	0.000	0.000	0.000	0.000
177	A	215	GLY	0	-0.026	-0.006	50.996	0.000	0.000	0.000	0.000	0.000	0.000
178	A	216	ASN	0	-0.032	-0.011	53.010	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	ARG	1	0.775	0.860	52.378	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	218	ARG	1	0.908	0.972	58.886	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	219	PHE	0	0.054	-0.002	56.677	0.000	0.000	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.823	-0.903	61.682	0.006	0.006	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.902	-0.931	64.115	0.005	0.005	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.047	0.017	59.434	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ILE	0	-0.080	-0.046	61.270	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.815	-0.891	63.778	0.004	0.004	0.000	0.000	0.000	0.000
187	A	225	GLU	-1	-0.910	-0.952	62.669	0.001	0.001	0.000	0.000	0.000	0.000
188	A	226	ILE	0	-0.053	-0.039	59.563	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	GLU	-1	-0.890	-0.934	63.857	0.003	0.003	0.000	0.000	0.000	0.000
190	A	228	ASP	-1	-0.954	-0.965	67.059	0.001	0.001	0.000	0.000	0.000	0.000
191	A	229	GLU	-1	-0.993	-1.006	64.943	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.072	-0.016	65.357	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	PRO	0	-0.023	-0.003	60.039	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.014	0.000	59.676	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ALA	0	-0.017	-0.010	55.517	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	ILE	0	0.032	0.020	54.627	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	TYR	0	-0.005	0.003	45.642	0.000	0.000	0.000	0.000	0.000	0.000
198	A	236	LEU	0	0.017	0.003	50.191	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	0.001	0.010	47.509	0.001	0.001	0.000	0.000	0.000	0.000
200	A	238	MET	0	-0.017	-0.018	47.750	0.001	0.001	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.056	0.030	45.207	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	TYR	0	0.018	-0.011	43.438	0.001	0.001	0.000	0.000	0.000	0.000
203	A	241	GLU	-1	-0.871	-0.927	46.017	0.020	0.020	0.000	0.000	0.000	0.000
204	A	242	ASP	-1	-0.805	-0.879	49.500	0.014	0.014	0.000	0.000	0.000	0.000
205	A	243	ALA	0	0.021	0.006	49.991	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.012	0.013	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	245	PRO	0	-0.073	-0.038	52.946	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	PHE	0	0.054	0.035	55.111	0.000	0.000	0.000	0.000	0.000	0.000
209	A	247	LEU	0	0.034	0.011	52.828	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	ARG	1	0.856	0.921	55.977	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.003	0.010	58.864	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	LEU	0	0.009	0.009	58.316	0.000	0.000	0.000	0.000	0.000	0.000
213	A	251	ARG	1	0.792	0.872	56.460	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	252	ALA	0	-0.052	-0.014	61.806	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	ARG	1	0.696	0.799	64.511	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	254	GLY	0	-0.019	0.001	65.264	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	SER	0	0.023	0.023	62.779	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	256	ALA	0	0.008	-0.002	61.794	0.001	0.001	0.000	0.000	0.000	0.000
219	A	257	LEU	0	0.005	0.027	59.457	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	PRO	0	0.003	0.010	55.388	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	VAL	0	0.009	-0.007	52.134	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	TYR	0	-0.032	-0.053	48.725	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	GLY	0	0.009	-0.010	47.803	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	SER	0	-0.022	-0.022	43.394	0.000	0.000	0.000	0.000	0.000	0.000
225	A	263	SER	0	-0.026	-0.033	39.196	0.002	0.002	0.000	0.000	0.000	0.000
226	A	264	ALA	0	-0.035	-0.008	41.085	0.003	0.003	0.000	0.000	0.000	0.000
227	A	265	LEU	0	-0.014	-0.013	42.582	0.002	0.002	0.000	0.000	0.000	0.000
228	A	266	TYR	0	-0.010	-0.002	37.164	0.001	0.001	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.009	-0.009	40.545	0.003	0.003	0.000	0.000	0.000	0.000
230	A	268	PRO	0	0.061	0.036	41.386	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.938	0.961	43.396	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	270	PHE	0	0.008	-0.008	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	271	ILE	0	-0.005	0.011	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.902	-0.948	46.788	0.024	0.024	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.059	-0.028	49.385	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	GLY	0	0.023	0.013	51.968	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	GLY	0	-0.005	-0.006	53.114	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	PRO	0	-0.001	-0.035	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.012	0.013	56.599	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	278	VAL	0	0.012	0.006	50.827	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.793	-0.879	52.151	0.010	0.010	0.000	0.000	0.000	0.000
242	A	280	GLY	0	-0.072	-0.041	52.219	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	281	VAL	0	-0.037	0.000	49.089	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	282	ARG	1	0.872	0.943	47.882	0.002	0.002	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.013	0.017	42.008	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.001	-0.003	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.020	-0.020	37.061	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	ALA	0	-0.004	0.009	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	0.012	0.001	31.123	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	288	VAL	0	-0.009	-0.010	33.570	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	289	LEU	0	0.035	0.023	33.720	0.000	0.000	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.032	0.020	35.536	0.001	0.001	0.000	0.000	0.000	0.000
253	A	291	ALA	0	-0.033	-0.012	34.518	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	292	SER	0	0.017	-0.010	36.660	0.002	0.002	0.000	0.000	0.000	0.000
255	A	293	ASP	-1	-0.891	-0.938	31.623	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.015	-0.014	30.768	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	VAL	0	-0.014	0.008	26.182	0.004	0.004	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.008	-0.004	27.926	0.005	0.005	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.015	0.005	30.079	0.006	0.006	0.000	0.000	0.000	0.000
260	A	298	GLU	-1	-0.816	-0.877	24.660	0.046	0.046	0.000	0.000	0.000	0.000
261	A	299	PHE	0	-0.024	-0.013	24.726	0.008	0.008	0.000	0.000	0.000	0.000
262	A	300	VAL	0	-0.002	-0.001	26.789	0.009	0.009	0.000	0.000	0.000	0.000
263	A	301	SER	0	0.014	0.017	29.178	0.007	0.007	0.000	0.000	0.000	0.000
264	A	302	ALA	0	0.007	0.004	24.297	0.006	0.006	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.040	-0.061	25.324	0.009	0.009	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.852	-0.947	26.863	0.053	0.053	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.089	-0.054	27.427	0.003	0.003	0.000	0.000	0.000	0.000
268	A	306	LEU	0	-0.092	-0.033	21.429	0.006	0.006	0.000	0.000	0.000	0.000
269	A	307	TYR	0	-0.057	-0.059	21.747	0.020	0.020	0.000	0.000	0.000	0.000
270	A	308	GLY	0	-0.014	0.012	27.964	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	309	ALA	0	-0.036	-0.024	30.977	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	310	ILE	0	0.004	0.010	31.226	0.001	0.001	0.000	0.000	0.000	0.000
273	A	311	PRO	0	-0.014	0.014	28.827	0.002	0.002	0.000	0.000	0.000	0.000
274	A	312	THR	0	0.027	0.003	30.765	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	313	LEU	0	0.059	0.020	30.849	0.000	0.000	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.014	-0.003	30.064	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	0.047	0.035	26.967	0.001	0.001	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.019	0.019	25.977	0.001	0.001	0.000	0.000	0.000	0.000
279	A	317	HIS	0	0.003	-0.019	26.254	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	318	GLY	0	0.007	0.007	23.952	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.018	0.009	21.170	0.002	0.002	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.691	-0.809	21.323	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	321	ALA	0	-0.028	-0.005	22.123	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	322	VAL	0	0.023	0.004	16.302	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.018	0.012	17.212	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.052	-0.028	18.394	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	325	MET	0	0.006	0.017	15.296	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	326	LEU	0	-0.003	0.004	11.833	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	327	ALA	0	-0.005	-0.001	14.046	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.040	-0.011	16.619	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	329	VAL	0	0.018	-0.012	10.134	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	330	GLY	0	-0.014	-0.011	12.339	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	331	ARG	1	0.801	0.895	13.303	0.120	0.120	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.014	0.004	13.824	0.002	0.002	0.000	0.000	0.000	0.000
295	A	333	GLY	0	0.026	0.032	11.718	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	334	PRO	0	-0.021	-0.041	6.882	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	335	GLU	-1	-0.973	-0.982	7.252	-0.886	-0.886	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.043	0.005	9.672	0.085	0.085	0.000	0.000	0.000	0.000
299	A	337	THR	0	-0.009	-0.019	11.203	-0.073	-0.073	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.841	0.927	13.033	0.218	0.218	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.805	-0.904	16.375	-0.252	-0.252	0.000	0.000	0.000	0.000
302	A	340	SER	0	0.006	-0.004	15.707	0.007	0.007	0.000	0.000	0.000	0.000
303	A	341	LEU	0	0.020	0.012	14.093	0.017	0.017	0.000	0.000	0.000	0.000
304	A	342	ARG	1	0.812	0.886	17.035	0.150	0.150	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.835	-0.904	20.718	-0.133	-0.133	0.000	0.000	0.000	0.000
306	A	344	ALA	0	-0.023	-0.003	17.788	0.015	0.015	0.000	0.000	0.000	0.000
307	A	345	LEU	0	-0.013	-0.006	18.922	0.017	0.017	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.009	0.012	21.174	0.016	0.016	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.026	0.008	22.517	0.009	0.009	0.000	0.000	0.000	0.000
310	A	348	THR	0	-0.048	-0.042	22.801	0.000	0.000	0.000	0.000	0.000	0.000
311	A	349	ASP	-1	-0.844	-0.912	24.684	-0.052	-0.052	0.000	0.000	0.000	0.000
312	A	350	ARG	1	0.946	0.963	26.904	0.052	0.052	0.000	0.000	0.000	0.000
313	A	351	TYR	0	-0.012	-0.008	21.349	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	352	ALA	0	-0.009	-0.016	25.584	0.006	0.006	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.049	0.023	25.589	0.002	0.002	0.000	0.000	0.000	0.000
316	A	354	VAL	0	-0.020	-0.006	25.625	0.001	0.001	0.000	0.000	0.000	0.000
317	A	355	THR	0	-0.108	-0.078	27.973	0.002	0.002	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.086	0.040	30.093	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	357	ILE	0	-0.059	-0.027	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	358	THR	0	-0.040	-0.029	27.501	0.004	0.004	0.000	0.000	0.000	0.000
321	A	359	ARG	1	0.799	0.907	28.247	0.047	0.047	0.000	0.000	0.000	0.000
322	A	360	PHE	0	0.014	-0.007	23.374	0.006	0.006	0.000	0.000	0.000	0.000
323	A	361	ASP	-1	-0.785	-0.886	28.771	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.037	-0.022	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	363	GLU	-1	-0.985	-0.967	30.743	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.047	-0.065	32.663	0.000	0.000	0.000	0.000	0.000	0.000
327	A	365	ARG	1	0.798	0.898	27.617	0.058	0.058	0.000	0.000	0.000	0.000
328	A	366	GLU	-1	-0.788	-0.852	29.725	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	367	THR	0	-0.060	-0.037	28.452	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	368	THR	0	-0.084	-0.037	31.213	0.005	0.005	0.000	0.000	0.000	0.000
331	A	369	LYS	1	0.856	0.907	29.088	0.007	0.007	0.000	0.000	0.000	0.000
332	A	370	ILE	0	-0.034	-0.017	33.705	0.001	0.001	0.000	0.000	0.000	0.000
333	A	371	LEU	0	-0.046	-0.014	35.117	0.002	0.002	0.000	0.000	0.000	0.000
334	A	372	THR	0	0.016	0.015	35.869	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.913	0.968	38.417	0.011	0.011	0.000	0.000	0.000	0.000
336	A	374	LEU	0	-0.008	-0.005	39.857	0.000	0.000	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.002	-0.017	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	376	VAL	0	-0.019	0.013	47.212	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ARG	1	0.849	0.910	48.703	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.865	-0.944	49.483	0.010	0.010	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.009	-0.001	50.093	0.001	0.001	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.872	-0.935	43.372	0.020	0.020	0.000	0.000	0.000	0.000
343	A	381	PHE	0	-0.034	-0.038	42.710	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.828	0.925	43.163	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	383	VAL	0	0.027	-0.001	39.664	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	384	ILE	0	-0.059	-0.012	42.804	-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:-1:LEU)