FMO DATABASE

FMODB ID: QV38Y

Calculation Name: 5H5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5V

Chain ID: A

ChEMBL ID:

UniProt ID: P24216

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4035379.114307
FMO2-HF: Nuclear repulsion	3908660.776486
FMO2-HF: Total energy	-126718.337821
FMO2-MP2: Total energy	-127090.863889

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:44:LEU)

Summations of interaction energy for fragment #1(A:44: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.
-10.48	-6.135	7.847	-3.74	-8.455	-0.009

Interaction energy analysis for fragmet #1(A:44:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.021

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	46	ALA	0	0.034	0.013	3.317	-4.164	-1.993	0.020	-0.959	-1.232	0.004
4	A	47	TYR	0	0.014	-0.008	2.903	-1.680	-0.447	0.204	-0.362	-1.075	0.000
5	A	48	GLY	0	0.006	0.007	4.459	0.017	0.196	-0.001	-0.043	-0.136	0.000
6	A	49	THR	0	-0.002	0.003	6.098	0.089	0.089	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.014	0.010	8.054	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	51	LYS	1	0.996	1.006	8.140	0.474	0.474	0.000	0.000	0.000	0.000
9	A	52	SER	0	0.053	0.026	10.259	0.000	0.000	0.000	0.000	0.000	0.000
10	A	53	ALA	0	0.000	0.023	12.509	0.001	0.001	0.000	0.000	0.000	0.000
11	A	54	LEU	0	0.033	-0.011	12.506	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	55	THR	0	-0.025	-0.016	13.464	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	56	THR	0	-0.024	-0.025	15.946	0.011	0.011	0.000	0.000	0.000	0.000
14	A	57	PHE	0	0.010	0.001	18.019	0.002	0.002	0.000	0.000	0.000	0.000
15	A	58	GLN	0	0.033	0.014	18.152	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	59	THR	0	-0.019	0.006	20.112	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	60	ALA	0	0.026	0.011	22.220	0.001	0.001	0.000	0.000	0.000	0.000
18	A	61	ASN	0	-0.013	-0.020	23.323	0.008	0.008	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.031	-0.016	23.381	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	63	ALA	0	-0.070	-0.025	25.923	0.001	0.001	0.000	0.000	0.000	0.000
21	A	64	LEU	0	0.018	0.008	28.053	0.002	0.002	0.000	0.000	0.000	0.000
22	A	65	SER	0	-0.056	-0.028	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.960	0.977	30.244	0.039	0.039	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.055	0.015	33.415	0.004	0.004	0.000	0.000	0.000	0.000
25	A	68	ASP	-1	-0.836	-0.920	36.784	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.066	-0.029	33.204	0.003	0.003	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.071	-0.042	34.663	0.004	0.004	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.036	-0.005	39.870	0.001	0.001	0.000	0.000	0.000	0.000
29	A	72	ALA	0	0.001	0.020	40.503	0.000	0.000	0.000	0.000	0.000	0.000
30	A	73	THR	0	0.006	-0.008	42.500	0.002	0.002	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.016	0.015	45.257	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	75	THR	0	0.004	-0.038	46.912	0.000	0.000	0.000	0.000	0.000	0.000
33	A	76	THR	0	-0.016	-0.008	50.181	0.002	0.002	0.000	0.000	0.000	0.000
34	A	77	SER	0	-0.005	-0.007	53.181	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	78	SER	0	-0.003	-0.003	56.142	0.001	0.001	0.000	0.000	0.000	0.000
36	A	79	THR	0	0.002	0.000	58.742	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	THR	0	0.007	0.000	57.420	0.000	0.000	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.026	0.014	57.974	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	82	PHE	0	0.043	0.027	56.371	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.021	-0.001	51.929	0.001	0.001	0.000	0.000	0.000	0.000
41	A	84	ALA	0	0.069	0.030	51.105	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.034	0.017	45.430	0.001	0.001	0.000	0.000	0.000	0.000
43	A	86	THR	0	-0.019	-0.013	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	87	ALA	0	0.024	0.016	42.443	0.000	0.000	0.000	0.000	0.000	0.000
45	A	88	GLY	0	-0.004	-0.001	41.925	0.002	0.002	0.000	0.000	0.000	0.000
46	A	89	ASN	0	-0.017	-0.041	42.486	0.001	0.001	0.000	0.000	0.000	0.000
47	A	90	ALA	0	0.045	0.046	45.546	0.000	0.000	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.022	0.012	48.363	0.001	0.001	0.000	0.000	0.000	0.000
49	A	92	ALA	0	-0.013	0.002	50.767	0.001	0.001	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.005	-0.002	52.368	0.000	0.000	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.917	0.953	55.744	0.000	0.000	0.000	0.000	0.000	0.000
52	A	95	TYR	0	-0.026	-0.017	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.000	-0.005	59.114	0.001	0.001	0.000	0.000	0.000	0.000
54	A	97	ILE	0	-0.038	-0.012	57.465	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	SER	0	-0.027	0.004	62.005	0.001	0.001	0.000	0.000	0.000	0.000
56	A	99	VAL	0	0.029	-0.001	61.111	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.024	-0.021	64.249	0.000	0.000	0.000	0.000	0.000	0.000
58	A	101	HIS	0	0.021	0.012	65.642	0.000	0.000	0.000	0.000	0.000	0.000
59	A	102	LEU	0	0.016	0.019	60.301	0.000	0.000	0.000	0.000	0.000	0.000
60	A	103	ALA	0	-0.005	-0.007	59.227	0.000	0.000	0.000	0.000	0.000	0.000
61	A	104	GLN	0	-0.050	-0.029	60.992	0.001	0.001	0.000	0.000	0.000	0.000
62	A	105	ALA	0	0.057	0.017	59.367	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.011	0.022	61.491	0.000	0.000	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.025	-0.021	63.017	0.000	0.000	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.041	-0.006	65.226	0.001	0.001	0.000	0.000	0.000	0.000
66	A	109	THR	0	0.019	-0.022	66.997	0.000	0.000	0.000	0.000	0.000	0.000
67	A	110	THR	0	0.020	0.012	69.536	0.000	0.000	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.983	0.997	71.957	0.009	0.009	0.000	0.000	0.000	0.000
69	A	112	THR	0	-0.067	-0.024	75.265	0.000	0.000	0.000	0.000	0.000	0.000
70	A	113	THR	0	-0.038	-0.021	74.043	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	ARG	1	0.935	0.965	72.356	0.010	0.010	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.805	-0.902	73.853	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	116	ASP	-1	-0.855	-0.898	71.318	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	117	THR	0	-0.011	-0.023	66.591	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	118	LYS	1	0.891	0.937	63.707	0.010	0.010	0.000	0.000	0.000	0.000
76	A	119	THR	0	-0.013	-0.017	68.607	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	120	ALA	0	-0.075	-0.031	70.514	0.000	0.000	0.000	0.000	0.000	0.000
78	A	121	ILE	0	-0.043	-0.032	70.670	0.001	0.001	0.000	0.000	0.000	0.000
79	A	122	ALA	0	-0.007	0.010	71.304	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	THR	0	-0.081	-0.041	72.940	0.000	0.000	0.000	0.000	0.000	0.000
81	A	124	SER	0	-0.008	-0.013	73.323	0.000	0.000	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.896	-0.943	68.265	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	126	SER	0	-0.058	-0.031	68.096	0.000	0.000	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.927	0.964	64.483	0.020	0.020	0.000	0.000	0.000	0.000
85	A	128	LEU	0	0.002	0.014	63.166	0.001	0.001	0.000	0.000	0.000	0.000
86	A	129	THR	0	0.020	0.001	63.690	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.004	-0.006	60.281	0.001	0.001	0.000	0.000	0.000	0.000
88	A	131	GLN	0	-0.018	-0.013	61.803	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.023	-0.008	57.049	0.001	0.001	0.000	0.000	0.000	0.000
90	A	133	GLY	0	0.056	0.026	61.880	0.000	0.000	0.000	0.000	0.000	0.000
91	A	134	GLY	0	-0.001	-0.027	60.412	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	135	ASP	-1	-0.956	-0.967	58.969	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.862	0.959	55.863	0.019	0.019	0.000	0.000	0.000	0.000
94	A	137	ASP	-1	-0.909	-0.955	56.553	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	138	PRO	0	-0.074	-0.028	58.769	0.000	0.000	0.000	0.000	0.000	0.000
96	A	139	ILE	0	0.005	0.003	55.645	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.044	-0.028	59.478	0.001	0.001	0.000	0.000	0.000	0.000
98	A	141	ILE	0	-0.041	-0.024	59.175	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	ASP	-1	-0.896	-0.945	61.007	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	143	ILE	0	-0.042	-0.029	62.190	0.000	0.000	0.000	0.000	0.000	0.000
101	A	144	SER	0	0.001	0.003	64.476	0.001	0.001	0.000	0.000	0.000	0.000
102	A	145	ALA	0	0.070	0.025	66.411	0.000	0.000	0.000	0.000	0.000	0.000
103	A	146	ALA	0	0.009	-0.003	66.690	0.001	0.001	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.066	-0.028	61.944	0.000	0.000	0.000	0.000	0.000	0.000
105	A	148	SER	0	0.064	0.023	65.288	0.000	0.000	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.037	0.054	66.337	0.000	0.000	0.000	0.000	0.000	0.000
107	A	150	LEU	0	0.038	0.012	66.313	0.000	0.000	0.000	0.000	0.000	0.000
108	A	151	SER	0	-0.065	-0.042	62.921	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	GLY	0	-0.007	0.010	61.988	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.069	0.020	62.032	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.842	0.924	59.619	0.013	0.013	0.000	0.000	0.000	0.000
112	A	155	ASP	-1	-0.882	-0.943	57.761	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.028	-0.004	57.297	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.019	-0.001	58.082	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	ASN	0	0.009	-0.003	55.035	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	159	ASN	0	-0.062	-0.037	53.183	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	160	ALA	0	-0.008	0.008	53.036	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.870	0.939	46.828	0.027	0.027	0.000	0.000	0.000	0.000
119	A	162	ALA	0	0.070	0.032	52.977	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	163	GLY	0	-0.028	-0.010	54.271	0.000	0.000	0.000	0.000	0.000	0.000
121	A	164	VAL	0	0.031	0.017	55.233	0.001	0.001	0.000	0.000	0.000	0.000
122	A	165	SER	0	-0.015	-0.009	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	166	ALA	0	-0.038	-0.004	57.903	0.001	0.001	0.000	0.000	0.000	0.000
124	A	167	SER	0	-0.057	-0.041	59.504	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	ILE	0	0.026	0.000	61.799	0.000	0.000	0.000	0.000	0.000	0.000
126	A	169	ILE	0	0.018	0.009	64.538	0.000	0.000	0.000	0.000	0.000	0.000
127	A	170	ASN	0	-0.024	-0.013	66.948	0.000	0.000	0.000	0.000	0.000	0.000
128	A	171	VAL	0	-0.018	-0.010	69.244	0.000	0.000	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.023	0.022	72.040	0.000	0.000	0.000	0.000	0.000	0.000
130	A	173	ASN	0	-0.038	-0.034	74.040	0.000	0.000	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.020	-0.001	73.519	0.000	0.000	0.000	0.000	0.000	0.000
132	A	175	GLU	-1	-0.865	-0.919	73.931	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	176	TYR	0	-0.066	-0.043	68.014	0.000	0.000	0.000	0.000	0.000	0.000
134	A	177	ARG	1	0.907	0.948	69.695	0.008	0.008	0.000	0.000	0.000	0.000
135	A	178	LEU	0	-0.034	0.000	64.272	0.000	0.000	0.000	0.000	0.000	0.000
136	A	179	SER	0	-0.025	-0.012	64.582	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	VAL	0	0.034	-0.004	61.879	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	181	THR	0	0.022	0.041	59.240	0.001	0.001	0.000	0.000	0.000	0.000
139	A	182	SER	0	-0.009	0.004	59.141	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.037	-0.024	53.665	0.001	0.001	0.000	0.000	0.000	0.000
141	A	184	ASP	-1	-0.908	-0.925	53.248	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	185	THR	0	-0.067	-0.055	56.080	0.000	0.000	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.076	0.030	58.403	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.080	-0.042	61.115	0.000	0.000	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.869	-0.937	58.727	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	189	ASN	0	-0.014	-0.006	56.966	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	ALA	0	-0.003	0.007	60.586	0.000	0.000	0.000	0.000	0.000	0.000
148	A	191	MET	0	-0.066	-0.040	62.180	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.005	0.007	64.712	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.052	-0.024	64.240	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	194	SER	0	0.021	0.012	67.573	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	VAL	0	0.020	0.014	68.061	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	196	SER	0	-0.022	-0.015	69.746	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	GLY	0	0.012	-0.002	70.564	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	ASP	-1	-0.773	-0.906	72.896	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	199	ASP	-1	-0.882	-0.941	74.439	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	200	ALA	0	-0.020	-0.011	76.079	0.000	0.000	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.006	0.002	68.658	0.000	0.000	0.000	0.000	0.000	0.000
159	A	202	GLN	0	0.090	0.029	72.621	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	SER	0	-0.062	-0.033	73.593	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	PHE	0	-0.051	-0.019	70.204	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	MET	0	-0.024	-0.024	65.504	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.001	0.024	69.788	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.065	-0.053	69.346	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.739	-0.856	70.276	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	209	ALA	0	-0.001	0.014	71.735	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	SER	0	-0.094	-0.069	73.465	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.019	-0.002	75.717	0.000	0.000	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.022	-0.015	77.535	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.046	-0.028	79.778	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	0.004	0.008	74.473	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.067	0.042	74.729	0.000	0.000	0.000	0.000	0.000	0.000
173	A	216	MET	0	-0.070	-0.025	67.676	0.001	0.001	0.000	0.000	0.000	0.000
174	A	217	GLU	-1	-0.957	-0.983	72.099	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.001	-0.013	69.420	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	SER	0	-0.042	0.000	68.205	0.000	0.000	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.034	0.020	64.993	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.008	0.003	67.209	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	222	ALA	0	0.029	0.015	64.089	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	GLN	0	-0.037	-0.021	64.262	0.001	0.001	0.000	0.000	0.000	0.000
181	A	224	ASN	0	0.026	0.008	62.359	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	ALA	0	0.018	0.016	60.142	0.001	0.001	0.000	0.000	0.000	0.000
183	A	226	GLN	0	-0.041	-0.026	62.097	0.000	0.000	0.000	0.000	0.000	0.000
184	A	227	LEU	0	0.004	0.001	58.943	0.001	0.001	0.000	0.000	0.000	0.000
185	A	228	THR	0	-0.027	-0.014	63.614	0.000	0.000	0.000	0.000	0.000	0.000
186	A	229	VAL	0	0.058	0.031	58.225	0.001	0.001	0.000	0.000	0.000	0.000
187	A	230	ASN	0	-0.008	-0.017	59.997	0.000	0.000	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.061	-0.035	63.205	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	VAL	0	0.019	0.022	62.743	0.000	0.000	0.000	0.000	0.000	0.000
190	A	233	ALA	0	-0.023	-0.014	63.740	0.000	0.000	0.000	0.000	0.000	0.000
191	A	234	ILE	0	0.008	0.003	58.843	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.872	-0.919	62.393	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	236	ASN	0	-0.043	-0.043	55.801	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.084	0.051	57.026	0.001	0.001	0.000	0.000	0.000	0.000
195	A	238	SER	0	-0.020	0.003	53.419	0.001	0.001	0.000	0.000	0.000	0.000
196	A	239	ASN	0	0.052	0.028	56.006	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	THR	0	-0.024	-0.007	49.531	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	ILE	0	-0.008	0.001	52.243	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.013	-0.019	48.520	0.000	0.000	0.000	0.000	0.000	0.000
200	A	243	ASP	-1	-0.868	-0.914	50.197	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	244	ALA	0	-0.006	0.016	52.257	0.000	0.000	0.000	0.000	0.000	0.000
202	A	245	LEU	0	-0.030	-0.028	53.573	0.000	0.000	0.000	0.000	0.000	0.000
203	A	246	GLU	-1	-0.894	-0.950	50.108	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	247	ASN	0	-0.076	-0.038	45.945	0.000	0.000	0.000	0.000	0.000	0.000
205	A	248	ILE	0	0.004	-0.010	47.399	0.001	0.001	0.000	0.000	0.000	0.000
206	A	249	THR	0	0.003	0.010	47.453	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	250	LEU	0	-0.061	-0.039	49.634	0.002	0.002	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.021	-0.022	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.011	-0.022	53.505	0.001	0.001	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.075	-0.045	54.878	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	ASP	-1	-0.886	-0.956	58.249	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	255	VAL	0	0.006	0.024	62.017	0.000	0.000	0.000	0.000	0.000	0.000
213	A	256	THR	0	-0.045	-0.011	62.846	0.001	0.001	0.000	0.000	0.000	0.000
214	A	257	THR	0	-0.003	-0.018	65.341	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	GLY	0	-0.017	0.002	67.668	0.001	0.001	0.000	0.000	0.000	0.000
216	A	259	ASN	0	-0.024	-0.020	66.248	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.037	0.039	62.136	0.001	0.001	0.000	0.000	0.000	0.000
218	A	261	THR	0	-0.008	-0.016	59.930	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.007	0.018	52.916	0.001	0.001	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.032	-0.029	54.522	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	ILE	0	0.006	0.021	49.644	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	0.009	-0.008	49.853	0.000	0.000	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.057	0.033	45.943	0.001	0.001	0.000	0.000	0.000	0.000
224	A	267	ASP	-1	-0.878	-0.935	42.741	0.003	0.003	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.050	0.014	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	269	SER	0	-0.052	-0.016	39.795	0.001	0.001	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.978	0.979	37.333	0.001	0.001	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.066	0.024	35.692	0.000	0.000	0.000	0.000	0.000	0.000
229	A	272	GLN	0	-0.004	-0.003	35.133	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.039	-0.017	32.614	0.005	0.005	0.000	0.000	0.000	0.000
231	A	274	ALA	0	0.019	0.023	31.171	0.002	0.002	0.000	0.000	0.000	0.000
232	A	275	ILE	0	0.020	-0.003	30.245	0.000	0.000	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.875	0.933	30.402	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.877	-0.937	27.557	0.026	0.026	0.000	0.000	0.000	0.000
235	A	278	TRP	0	-0.040	-0.016	25.506	0.007	0.007	0.000	0.000	0.000	0.000
236	A	279	VAL	0	0.034	0.016	25.265	0.002	0.002	0.000	0.000	0.000	0.000
237	A	280	ASN	0	-0.019	-0.018	25.369	0.011	0.011	0.000	0.000	0.000	0.000
238	A	281	ALA	0	0.000	0.007	21.952	0.012	0.012	0.000	0.000	0.000	0.000
239	A	282	TYR	0	-0.002	-0.004	20.713	0.005	0.005	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.040	0.001	20.582	0.008	0.008	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.002	0.006	19.188	0.020	0.020	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.039	-0.015	14.961	0.027	0.027	0.000	0.000	0.000	0.000
243	A	286	ILE	0	0.003	0.004	15.999	0.023	0.023	0.000	0.000	0.000	0.000
244	A	287	ASP	-1	-0.819	-0.884	17.052	0.182	0.182	0.000	0.000	0.000	0.000
245	A	288	THR	0	-0.048	-0.015	11.838	0.059	0.059	0.000	0.000	0.000	0.000
246	A	289	PHE	0	0.009	-0.004	12.345	0.058	0.058	0.000	0.000	0.000	0.000
247	A	290	SER	0	-0.035	-0.042	13.030	0.031	0.031	0.000	0.000	0.000	0.000
248	A	291	SER	0	-0.051	-0.031	12.828	0.029	0.029	0.000	0.000	0.000	0.000
249	A	292	LEU	0	-0.034	-0.016	7.329	0.131	0.131	0.000	0.000	0.000	0.000
250	A	293	THR	0	-0.008	-0.002	9.851	0.005	0.005	0.000	0.000	0.000	0.000
251	A	294	LYS	1	0.933	0.985	12.588	-0.217	-0.217	0.000	0.000	0.000	0.000
252	A	311	ALA	0	-0.042	-0.021	7.424	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	312	LEU	0	-0.014	-0.017	3.869	0.027	0.145	-0.001	-0.018	-0.100	0.000
254	A	313	LEU	0	0.007	0.020	7.687	-0.131	-0.131	0.000	0.000	0.000	0.000
255	A	314	GLY	0	0.012	-0.003	11.357	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	315	ASP	-1	-0.714	-0.821	7.839	-0.342	-0.342	0.000	0.000	0.000	0.000
257	A	316	SER	0	0.004	-0.014	10.021	0.032	0.032	0.000	0.000	0.000	0.000
258	A	317	THR	0	-0.062	-0.049	9.788	0.021	0.021	0.000	0.000	0.000	0.000
259	A	318	LEU	0	0.020	0.005	9.165	0.014	0.014	0.000	0.000	0.000	0.000
260	A	319	ARG	1	0.965	0.994	11.589	0.050	0.050	0.000	0.000	0.000	0.000
261	A	320	THR	0	-0.042	-0.015	14.700	0.015	0.015	0.000	0.000	0.000	0.000
262	A	321	ILE	0	-0.016	-0.001	12.332	0.009	0.009	0.000	0.000	0.000	0.000
263	A	322	GLN	0	0.002	-0.001	15.593	0.019	0.019	0.000	0.000	0.000	0.000
264	A	323	THR	0	-0.043	-0.040	17.289	0.012	0.012	0.000	0.000	0.000	0.000
265	A	324	GLN	0	-0.011	-0.005	19.539	0.016	0.016	0.000	0.000	0.000	0.000
266	A	325	LEU	0	0.020	0.007	18.258	0.002	0.002	0.000	0.000	0.000	0.000
267	A	326	LYS	1	0.987	0.999	21.568	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	327	SER	0	0.002	0.001	23.528	0.002	0.002	0.000	0.000	0.000	0.000
269	A	328	MET	0	-0.083	-0.028	23.219	0.000	0.000	0.000	0.000	0.000	0.000
270	A	329	LEU	0	-0.020	0.002	24.329	0.000	0.000	0.000	0.000	0.000	0.000
271	A	330	SER	0	0.001	-0.002	27.733	0.003	0.003	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.076	-0.036	29.097	0.005	0.005	0.000	0.000	0.000	0.000
273	A	332	THR	0	-0.015	0.011	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.010	-0.002	32.763	0.002	0.002	0.000	0.000	0.000	0.000
275	A	334	SER	0	0.010	0.000	35.485	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	335	SER	0	0.016	-0.002	38.124	0.001	0.001	0.000	0.000	0.000	0.000
277	A	336	SER	0	-0.004	0.017	40.288	0.001	0.001	0.000	0.000	0.000	0.000
278	A	337	SER	0	0.020	-0.012	42.496	0.000	0.000	0.000	0.000	0.000	0.000
279	A	338	TYR	0	-0.013	-0.002	39.228	0.002	0.002	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.859	0.931	38.377	0.014	0.014	0.000	0.000	0.000	0.000
281	A	340	THR	0	0.046	0.015	35.057	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	341	LEU	0	0.076	0.035	29.679	0.001	0.001	0.000	0.000	0.000	0.000
283	A	342	ALA	0	0.067	0.036	33.977	0.002	0.002	0.000	0.000	0.000	0.000
284	A	343	GLN	0	-0.031	-0.009	35.974	0.000	0.000	0.000	0.000	0.000	0.000
285	A	344	ILE	0	-0.037	-0.027	34.396	0.000	0.000	0.000	0.000	0.000	0.000
286	A	345	GLY	0	-0.032	-0.023	37.426	0.001	0.001	0.000	0.000	0.000	0.000
287	A	346	ILE	0	-0.013	-0.001	30.539	0.002	0.002	0.000	0.000	0.000	0.000
288	A	347	THR	0	-0.049	-0.034	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	348	THR	0	-0.053	-0.036	27.405	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	349	ASP	-1	-0.801	-0.879	26.781	0.072	0.072	0.000	0.000	0.000	0.000
291	A	350	PRO	0	-0.048	-0.036	27.147	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	351	SER	0	-0.096	-0.038	25.548	0.002	0.002	0.000	0.000	0.000	0.000
293	A	352	ASP	-1	-0.907	-0.974	21.477	0.097	0.097	0.000	0.000	0.000	0.000
294	A	353	GLY	0	-0.044	-0.023	21.653	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	354	LYS	1	0.860	0.932	21.878	-0.133	-0.133	0.000	0.000	0.000	0.000
296	A	355	LEU	0	-0.012	-0.004	24.756	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	356	GLU	-1	-0.770	-0.870	27.745	0.055	0.055	0.000	0.000	0.000	0.000
298	A	357	LEU	0	-0.043	-0.030	30.833	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	358	ASP	-1	-0.850	-0.924	33.183	0.030	0.030	0.000	0.000	0.000	0.000
300	A	359	ALA	0	0.000	-0.022	36.875	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	360	ASP	-1	-0.824	-0.896	38.111	0.021	0.021	0.000	0.000	0.000	0.000
302	A	361	LYS	1	0.851	0.937	39.679	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	362	LEU	0	-0.027	-0.029	35.658	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	363	THR	0	0.021	0.017	39.486	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	364	ALA	0	-0.012	0.007	42.181	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	365	ALA	0	-0.024	-0.014	41.047	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	366	LEU	0	0.005	-0.002	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	367	LYS	1	0.841	0.917	42.752	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.910	0.963	46.123	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.873	-0.954	45.264	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	370	ALA	0	0.037	0.032	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	371	SER	0	0.047	0.023	41.273	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	372	GLY	0	0.027	0.010	41.343	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	373	VAL	0	-0.042	-0.024	37.339	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	374	GLY	0	0.038	0.021	37.178	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	375	ALA	0	-0.009	-0.009	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	376	LEU	0	-0.069	-0.014	34.340	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	377	ILE	0	0.027	0.003	31.429	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	378	VAL	0	0.011	0.024	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	379	GLY	0	0.018	0.020	33.347	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	380	ASP	-1	-0.832	-0.913	34.473	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	381	GLY	0	0.020	0.017	32.447	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.829	0.928	31.275	0.045	0.045	0.000	0.000	0.000	0.000
324	A	383	LYS	1	0.932	0.948	30.550	0.046	0.046	0.000	0.000	0.000	0.000
325	A	384	THR	0	-0.055	-0.041	31.697	0.001	0.001	0.000	0.000	0.000	0.000
326	A	385	GLY	0	0.101	0.053	32.591	0.000	0.000	0.000	0.000	0.000	0.000
327	A	386	ILE	0	0.006	0.008	27.962	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.020	-0.027	27.189	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	388	THR	0	-0.003	0.006	26.588	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	389	THR	0	-0.017	-0.013	26.684	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	390	ILE	0	0.044	0.013	22.091	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	391	GLY	0	0.034	0.022	22.115	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	392	SER	0	-0.038	-0.015	21.955	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	393	ASN	0	-0.013	-0.020	20.226	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.017	0.006	17.542	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	395	THR	0	-0.007	0.001	16.911	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	396	SER	0	-0.030	-0.015	17.328	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	397	TRP	0	0.004	-0.014	14.152	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	398	LEU	0	-0.029	-0.024	12.315	-0.059	-0.059	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.044	0.004	13.411	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	400	THR	0	0.001	-0.011	12.923	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	401	THR	0	0.018	0.011	13.257	-0.044	-0.044	0.000	0.000	0.000	0.000
343	A	402	GLY	0	-0.009	0.014	14.056	0.020	0.020	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.001	-0.022	12.122	-0.055	-0.055	0.000	0.000	0.000	0.000
345	A	404	ILE	0	0.027	0.012	7.776	-0.062	-0.062	0.000	0.000	0.000	0.000
346	A	405	LYS	1	0.851	0.937	7.181	0.577	0.577	0.000	0.000	0.000	0.000
347	A	406	ALA	0	0.009	0.013	7.418	-0.176	-0.176	0.000	0.000	0.000	0.000
348	A	407	ALA	0	-0.030	-0.003	6.557	-0.054	-0.054	0.000	0.000	0.000	0.000
349	A	408	THR	0	-0.013	-0.038	2.873	-0.790	-0.125	0.133	-0.187	-0.611	0.000
350	A	409	ASP	-1	-0.864	-0.927	3.375	-2.599	-1.865	0.039	-0.302	-0.472	-0.002
351	A	410	GLY	0	-0.038	-0.006	5.841	-0.126	-0.126	0.000	0.000	0.000	0.000
352	A	411	VAL	0	-0.059	-0.017	2.040	-1.634	-2.389	7.453	-1.869	-4.829	-0.011

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:LEU)