FMO DATABASE

FMODB ID: 6N23Z

Calculation Name: 4HOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HOU

Chain ID: A

ChEMBL ID:

UniProt ID: P09914

Base Structure: X-ray

Registration Date: 2023-09-19

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3812635.225837
FMO2-HF: Nuclear repulsion	3702628.331151
FMO2-HF: Total energy	-110006.894685
FMO2-MP2: Total energy	-110325.307666

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-16.184	-13.874	11.763	-6.117	-7.957	-0.042

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.012

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	12	ASP	-1	-0.829	-0.918	1.806	-15.814	-18.036	11.137	-4.859	-4.057	-0.040
4	A	13	SER	0	-0.038	-0.022	2.934	0.971	2.148	0.140	-0.428	-0.888	0.000
5	A	14	LEU	0	-0.023	-0.010	2.895	0.377	1.229	0.180	-0.222	-0.810	0.000
6	A	15	GLU	-1	-0.818	-0.908	5.911	0.324	0.324	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.032	-0.003	7.990	0.370	0.370	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.019	0.004	7.435	0.161	0.161	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.788	0.906	10.908	0.400	0.400	0.000	0.000	0.000	0.000
10	A	19	CYS	0	-0.043	-0.011	11.883	0.003	0.003	0.000	0.000	0.000	0.000
11	A	20	HIS	0	0.133	0.056	14.575	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.032	-0.033	10.805	0.051	0.051	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.030	-0.030	10.748	0.051	0.051	0.000	0.000	0.000	0.000
14	A	23	TRP	0	-0.029	0.002	13.357	0.009	0.009	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.927	-0.955	16.413	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.023	-0.008	18.308	0.009	0.009	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.012	-0.008	20.650	0.019	0.019	0.000	0.000	0.000	0.000
18	A	27	ILE	0	0.009	-0.010	21.188	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.814	-0.897	24.115	0.008	0.008	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.885	-0.948	25.541	0.051	0.051	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.939	-0.973	27.244	0.026	0.026	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.849	-0.899	27.604	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	32	MET	0	-0.016	-0.012	21.438	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	PRO	0	-0.064	-0.027	26.670	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.869	-0.931	29.292	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.006	0.020	23.875	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.832	-0.929	25.158	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.015	-0.020	27.084	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.754	0.852	28.084	0.024	0.024	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.072	-0.042	25.705	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.010	-0.012	27.973	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.880	-0.930	30.491	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.029	-0.021	32.645	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.040	0.027	30.714	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.787	-0.862	31.460	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	45	PHE	0	-0.025	-0.013	31.806	0.002	0.002	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.035	0.001	32.497	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.834	-0.883	30.304	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	48	THR	0	0.057	-0.020	28.038	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.863	0.926	25.736	0.113	0.113	0.000	0.000	0.000	0.000
41	A	50	TYR	0	-0.021	-0.034	25.442	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.025	0.014	26.616	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.011	-0.008	21.289	0.003	0.003	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.037	0.031	21.993	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.032	-0.022	22.307	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	HIS	0	0.031	0.024	21.771	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.036	-0.027	17.209	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.009	-0.001	18.403	0.004	0.004	0.000	0.000	0.000	0.000
49	A	58	LEU	0	0.028	0.000	20.362	0.015	0.015	0.000	0.000	0.000	0.000
50	A	59	ALA	0	-0.005	0.010	16.655	0.018	0.018	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.013	-0.003	14.798	0.023	0.023	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.035	0.002	17.087	0.025	0.025	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.909	0.961	19.533	0.040	0.040	0.000	0.000	0.000	0.000
54	A	63	HIS	1	0.871	0.931	12.536	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.038	-0.019	16.694	0.029	0.029	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.827	0.921	18.634	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.020	-0.005	18.671	0.005	0.005	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.003	0.004	19.341	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.075	0.024	14.240	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.873	-0.945	16.711	0.091	0.091	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.821	-0.905	18.690	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.005	0.000	16.290	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.017	-0.010	13.722	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.813	0.887	16.694	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.045	0.040	19.939	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.001	0.008	13.833	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.825	0.902	16.018	0.121	0.121	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.895	-0.939	19.443	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.006	0.000	19.386	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.780	-0.884	16.392	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.037	-0.023	19.964	0.002	0.002	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.039	0.024	23.374	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.037	0.029	18.319	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.074	-0.034	22.061	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.982	-0.964	24.521	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.840	-0.904	27.408	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.025	-0.016	26.475	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.885	-0.944	26.671	-0.147	-0.147	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.040	-0.007	22.627	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.030	-0.036	19.757	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.046	-0.018	20.476	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	91	ASN	0	-0.001	-0.003	21.832	0.013	0.013	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.039	-0.001	19.702	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	93	ARG	1	0.799	0.859	19.466	0.146	0.146	0.000	0.000	0.000	0.000
85	A	94	SER	0	0.023	0.003	17.774	0.012	0.012	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.047	-0.020	14.320	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.025	0.022	13.994	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.045	0.002	14.500	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.017	-0.019	12.000	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.034	0.024	9.956	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.017	-0.035	9.687	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	101	PHE	0	0.011	0.004	10.932	0.062	0.062	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.018	0.008	5.810	0.073	0.073	0.000	0.000	0.000	0.000
94	A	103	TRP	0	0.024	-0.001	6.189	0.242	0.242	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.041	-0.010	7.571	0.190	0.190	0.000	0.000	0.000	0.000
96	A	105	TYR	0	-0.026	-0.023	7.706	0.094	0.094	0.000	0.000	0.000	0.000
97	A	106	TYR	0	-0.003	0.004	3.264	-0.583	-0.023	0.055	-0.144	-0.472	0.000
98	A	107	HIS	0	-0.013	-0.011	5.686	0.234	0.234	0.000	0.000	0.000	0.000
99	A	108	MET	0	-0.088	-0.030	8.965	0.015	0.015	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.012	0.019	7.702	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.782	0.851	7.907	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.049	-0.002	2.702	-0.796	-0.097	0.161	-0.141	-0.719	0.000
103	A	112	ALA	0	0.018	0.020	5.309	-0.234	-0.234	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.778	-0.849	7.947	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.011	-0.001	4.346	-0.163	-0.085	-0.001	-0.009	-0.069	0.000
106	A	115	GLN	0	-0.060	-0.036	3.473	-1.698	-1.004	0.016	-0.193	-0.517	-0.001
107	A	116	THR	0	0.008	0.001	5.572	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	117	TYR	0	-0.101	-0.085	8.359	0.018	0.018	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.015	0.009	3.048	-0.497	-0.025	0.075	-0.121	-0.425	-0.001
110	A	119	ASP	-1	-0.858	-0.920	7.423	-1.081	-1.081	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.856	0.949	9.971	0.418	0.418	0.000	0.000	0.000	0.000
112	A	121	VAL	0	0.032	0.010	10.279	0.062	0.062	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.794	-0.873	9.547	-1.084	-1.084	0.000	0.000	0.000	0.000
114	A	123	ASN	0	-0.085	-0.053	11.810	0.117	0.117	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.044	0.029	15.014	0.050	0.050	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.070	-0.028	13.976	0.045	0.045	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.842	0.910	13.431	0.670	0.670	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.835	0.914	17.149	0.375	0.375	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.155	0.125	19.701	0.013	0.013	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.050	-0.079	22.006	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.023	0.006	16.226	0.053	0.053	0.000	0.000	0.000	0.000
122	A	131	PRO	0	-0.002	-0.014	18.070	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	132	PHE	0	-0.043	-0.017	13.961	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.875	0.941	6.422	1.927	1.927	0.000	0.000	0.000	0.000
125	A	134	TYR	0	0.017	-0.016	6.154	-0.219	-0.219	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.880	0.944	10.867	0.498	0.498	0.000	0.000	0.000	0.000
127	A	136	MET	0	-0.006	-0.005	13.983	0.008	0.008	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.802	-0.873	17.648	-0.295	-0.295	0.000	0.000	0.000	0.000
129	A	138	CYS	0	-0.064	-0.039	20.866	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.104	0.058	23.238	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.788	-0.893	23.371	-0.201	-0.201	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.009	-0.010	18.297	0.003	0.003	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.795	-0.864	21.571	-0.223	-0.223	0.000	0.000	0.000	0.000
134	A	143	CYS	0	-0.040	-0.018	23.904	0.019	0.019	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.898	-0.936	21.094	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.822	-0.892	20.381	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.033	0.003	21.924	0.018	0.018	0.000	0.000	0.000	0.000
138	A	147	TRP	0	-0.049	-0.047	25.050	0.023	0.023	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.010	0.012	21.164	0.014	0.014	0.000	0.000	0.000	0.000
140	A	149	LEU	0	0.007	0.004	22.572	0.018	0.018	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.051	-0.031	24.763	0.015	0.015	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.772	0.891	25.522	0.073	0.073	0.000	0.000	0.000	0.000
143	A	152	CYS	0	-0.016	-0.001	23.417	0.010	0.010	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.028	0.028	26.123	0.008	0.008	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.025	-0.020	28.900	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.826	0.920	26.997	0.009	0.009	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.018	-0.011	24.567	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.003	0.000	27.368	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.846	-0.931	30.446	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.844	0.910	20.199	0.129	0.129	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.038	0.024	27.050	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.792	0.886	27.969	0.067	0.067	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.013	0.003	28.444	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	CYS	0	-0.051	-0.013	25.099	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.008	-0.006	27.398	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.781	-0.889	30.228	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.815	0.903	23.125	0.217	0.217	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.028	-0.018	27.764	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.035	-0.023	30.193	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.986	-0.978	32.667	-0.103	-0.103	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.060	-0.028	30.191	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.876	-0.942	33.032	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	172	PRO	0	-0.002	0.002	34.756	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.842	-0.922	37.607	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.003	0.014	31.570	0.002	0.002	0.000	0.000	0.000	0.000
166	A	175	PRO	0	0.026	0.002	35.050	0.002	0.002	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.734	-0.824	27.952	-0.138	-0.138	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.025	-0.011	30.688	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	SER	0	0.013	0.020	32.277	0.007	0.007	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.018	-0.002	34.362	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.046	0.026	31.557	0.005	0.005	0.000	0.000	0.000	0.000
172	A	181	TYR	0	-0.043	-0.011	32.492	0.007	0.007	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.010	-0.001	34.287	0.006	0.006	0.000	0.000	0.000	0.000
174	A	183	ILE	0	-0.031	-0.018	33.978	0.007	0.007	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.010	-0.023	31.886	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.007	-0.006	34.005	0.005	0.005	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.020	-0.009	37.265	0.006	0.006	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.855	0.923	31.341	0.060	0.060	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.001	0.015	33.451	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.858	-0.923	37.059	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	190	GLY	0	-0.025	-0.010	40.025	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.024	-0.011	34.186	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.811	0.921	39.948	0.043	0.043	0.000	0.000	0.000	0.000
184	A	193	LEU	0	0.042	0.026	42.911	0.001	0.001	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.016	-0.005	46.470	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.010	-0.009	48.613	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.904	0.936	44.269	0.031	0.031	0.000	0.000	0.000	0.000
188	A	197	ASN	0	-0.041	-0.008	49.913	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	198	HIS	0	0.040	0.042	48.024	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.919	0.957	45.141	0.042	0.042	0.000	0.000	0.000	0.000
191	A	200	PRO	0	0.042	0.013	49.410	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	201	PHE	0	0.009	-0.016	46.963	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.029	0.009	45.694	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.013	0.009	44.868	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.029	0.001	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	205	PRO	0	0.072	0.036	39.647	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.036	0.016	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.812	0.879	42.349	0.040	0.040	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.010	0.003	41.321	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.057	0.038	38.730	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.002	-0.015	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.772	0.867	42.800	0.065	0.065	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.034	-0.009	38.647	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.098	-0.053	36.521	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.007	0.013	39.793	0.003	0.003	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.862	-0.932	40.300	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.048	-0.030	36.667	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.043	-0.001	40.152	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	TYR	0	0.011	-0.013	36.058	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.014	-0.001	37.801	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	LYS	1	0.853	0.939	40.420	0.050	0.050	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.012	0.003	42.980	0.003	0.003	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.032	-0.004	38.263	0.003	0.003	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.011	0.008	42.932	0.002	0.002	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.002	0.007	45.301	0.002	0.002	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.042	-0.025	44.194	0.003	0.003	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.815	0.911	44.521	0.038	0.038	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.002	-0.005	47.273	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	GLN	0	-0.085	-0.077	50.464	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.891	-0.922	49.087	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.870	-0.925	48.969	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.002	0.012	53.066	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.039	-0.026	53.477	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.801	-0.904	54.130	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.025	0.011	54.971	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.803	-0.876	52.326	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.036	0.011	51.023	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.775	-0.894	51.074	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	238	LYS	1	0.956	0.981	52.835	0.031	0.031	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.011	0.007	47.713	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.037	-0.011	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.904	-0.965	48.957	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.862	-0.916	48.264	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.013	-0.006	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.037	-0.039	45.891	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.034	0.001	47.848	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.005	-0.003	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.102	0.011	41.934	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.042	-0.032	42.648	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	SER	0	-0.003	-0.012	38.679	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLN	0	0.027	0.021	39.268	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.112	0.024	37.778	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	TYR	0	-0.037	-0.011	36.616	0.003	0.003	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.009	-0.007	39.465	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.023	0.010	41.814	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	ARG	1	0.938	0.988	38.346	0.023	0.023	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.042	-0.018	37.547	0.003	0.003	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.057	0.025	44.229	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.011	-0.005	47.000	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.930	0.970	45.553	0.027	0.027	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.013	0.015	48.623	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	TYR	0	0.070	0.030	50.373	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.928	0.972	51.711	0.013	0.013	0.000	0.000	0.000	0.000
254	A	263	ARG	1	0.725	0.843	49.412	0.024	0.024	0.000	0.000	0.000	0.000
255	A	264	LYS	1	0.857	0.942	54.053	0.022	0.022	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.003	0.003	56.449	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	SER	0	-0.097	-0.043	56.318	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	VAL	0	0.026	-0.010	56.049	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	ASP	-1	-0.864	-0.926	55.886	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.875	0.938	54.012	0.023	0.023	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.009	-0.002	51.746	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.006	0.001	51.046	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.824	-0.898	51.690	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.052	-0.019	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.008	-0.003	46.561	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.842	0.897	46.812	0.012	0.012	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.929	0.968	46.450	0.022	0.022	0.000	0.000	0.000	0.000
268	A	277	ALA	0	-0.038	-0.008	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.065	-0.005	42.244	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:10:VAL)