FMO DATABASE

FMODB ID: 49LGN

Calculation Name: 3WSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4M3

Base Structure: X-ray

Registration Date: 2023-06-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3287002.750079
FMO2-HF: Nuclear repulsion	3183904.755743
FMO2-HF: Total energy	-103097.994336
FMO2-MP2: Total energy	-103400.667384

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.958	0.987	-0.018	-0.836	-1.09	0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.006

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	4	GLY	0	0.006	0.003	3.758	-0.024	1.822	-0.017	-0.833	-0.995	0.005
4	A	5	ASN	0	0.025	-0.003	5.125	0.551	0.650	-0.001	-0.003	-0.095	0.000
5	A	6	ILE	0	0.051	0.030	8.543	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.017	-0.029	10.816	0.035	0.035	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.892	-0.929	7.618	-1.627	-1.627	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.086	-0.030	7.919	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.018	0.006	9.570	0.127	0.127	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.842	-0.922	12.529	-0.395	-0.395	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.012	0.003	16.129	0.063	0.063	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.017	0.001	11.895	0.059	0.059	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.035	0.021	13.656	0.063	0.063	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.018	0.007	16.061	0.051	0.051	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.831	-0.899	16.903	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.037	-0.029	13.225	0.039	0.039	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.008	-0.002	17.857	0.034	0.034	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.014	-0.009	20.946	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.015	0.028	19.559	0.038	0.038	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.023	0.005	21.142	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.043	0.016	23.807	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.063	0.028	27.474	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.961	0.977	29.007	0.080	0.080	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.002	0.004	25.709	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.004	-0.004	22.837	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.006	-0.011	26.205	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.056	-0.017	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.000	-0.012	25.678	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.009	0.018	22.654	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.825	0.877	23.551	0.155	0.155	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.001	-0.002	25.930	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.056	0.003	19.248	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	CYS	0	-0.022	0.001	19.508	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.046	0.011	21.989	0.007	0.007	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.074	0.047	16.100	0.017	0.017	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.011	-0.029	16.129	0.053	0.053	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.854	0.918	21.178	0.254	0.254	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.841	-0.905	23.159	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.026	-0.013	18.110	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.029	-0.027	22.654	0.025	0.025	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.781	-0.841	24.945	-0.161	-0.161	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.007	0.023	23.468	0.016	0.016	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.027	0.003	27.232	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.005	-0.014	24.370	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.008	0.027	22.935	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.006	-0.013	25.277	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.936	0.986	28.692	0.127	0.127	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.849	0.894	19.341	0.235	0.235	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.818	0.937	25.359	0.148	0.148	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.046	-0.030	27.742	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.038	-0.001	28.680	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.821	0.912	24.168	0.107	0.107	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.828	-0.887	28.361	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.016	0.024	31.541	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.042	-0.025	33.250	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.051	-0.028	32.336	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.043	0.015	34.162	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.883	-0.962	30.937	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.956	-0.955	34.152	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.099	-0.051	35.805	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.879	-0.940	37.331	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.050	-0.037	39.461	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.021	0.000	39.445	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.011	0.004	36.638	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.034	-0.009	37.908	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.763	-0.905	34.700	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	68	TRP	0	0.054	0.003	32.314	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.836	0.914	29.969	0.159	0.159	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.007	0.007	33.247	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.011	-0.008	35.300	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.043	-0.066	30.273	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.008	-0.011	32.191	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.005	0.002	35.818	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.890	0.947	36.651	0.069	0.069	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.051	-0.014	34.300	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.053	-0.028	36.370	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.071	-0.012	39.509	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.853	0.899	41.766	0.044	0.044	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.006	-0.002	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.024	-0.011	45.453	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.016	0.000	48.895	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	HIS	1	0.846	0.902	48.247	0.029	0.029	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.017	-0.029	52.329	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.030	0.035	52.413	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.002	0.007	55.021	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.011	0.021	56.705	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.891	-0.967	54.315	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.915	-0.958	53.224	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.030	0.022	57.432	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.006	-0.018	60.186	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.897	-0.928	56.596	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.012	-0.024	51.983	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.081	-0.040	57.019	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.012	0.012	60.156	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.000	-0.008	63.152	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.794	-0.856	65.243	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.038	-0.019	67.737	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.011	-0.010	70.041	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.069	0.043	71.819	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.009	-0.016	74.905	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.891	-0.952	75.878	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.909	-0.935	71.449	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.052	-0.033	65.947	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.794	0.905	68.491	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.006	-0.014	62.308	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.811	-0.881	65.031	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.895	-0.943	62.709	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.027	-0.003	60.348	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.017	-0.007	63.628	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.952	0.968	59.487	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.879	-0.938	62.292	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.060	0.022	63.651	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.884	0.948	58.021	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.880	0.943	58.564	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.837	-0.914	59.087	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.030	0.038	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.027	-0.010	53.679	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.007	0.002	50.845	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.867	-0.933	50.811	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.137	-0.094	49.669	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.081	0.053	53.240	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.854	0.915	53.216	0.013	0.013	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.894	0.961	58.470	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.132	-0.091	60.368	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.032	0.031	59.296	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.021	-0.008	64.595	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.007	0.015	68.246	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.067	0.030	70.807	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.015	-0.012	74.321	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.007	-0.001	76.949	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.032	-0.012	74.071	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.040	0.009	70.179	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.013	-0.010	67.630	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.799	0.912	60.719	0.020	0.020	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.034	-0.020	61.586	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.012	0.027	54.111	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.027	-0.011	55.132	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.015	0.012	50.148	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.834	-0.930	49.164	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.030	0.000	47.320	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.856	0.911	44.308	0.051	0.051	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.036	-0.014	44.158	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.798	-0.851	44.714	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.028	-0.019	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.038	-0.023	40.710	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	TRP	0	-0.023	-0.021	36.603	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.762	-0.886	42.873	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.865	-0.912	41.584	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.037	0.010	39.521	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.002	0.001	42.338	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.749	-0.844	46.000	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.044	-0.047	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.054	-0.041	41.455	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.813	0.936	44.032	0.059	0.059	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.008	0.012	43.964	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.773	-0.848	46.062	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.020	-0.014	47.985	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.850	-0.905	49.997	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.020	-0.024	51.965	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.866	0.944	52.021	0.034	0.034	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.710	-0.815	56.271	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.024	0.000	56.757	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.015	-0.003	61.116	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.021	0.027	64.737	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.013	-0.005	67.779	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.823	0.871	71.305	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.023	0.009	74.581	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.786	-0.875	76.335	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.088	-0.006	74.308	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.122	0.065	76.997	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.017	0.040	74.258	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.895	0.947	73.494	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.009	-0.028	62.887	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.013	-0.001	68.237	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.007	0.000	60.794	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.037	-0.009	63.760	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.022	0.015	57.124	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.041	-0.026	59.532	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.016	0.021	53.851	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.000	0.006	55.681	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.076	0.029	54.935	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.013	-0.005	53.152	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.035	-0.019	54.878	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.007	0.001	56.211	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.000	0.012	59.243	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.026	0.004	59.391	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.054	-0.025	55.549	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.013	0.004	58.040	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.037	-0.019	59.766	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.007	-0.002	60.318	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.044	0.009	62.261	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.037	0.013	63.964	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.784	-0.912	65.707	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.034	0.013	69.036	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.008	0.002	71.580	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.018	-0.032	66.879	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.029	0.000	65.982	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.011	0.002	69.501	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.027	-0.007	69.648	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.836	0.909	63.301	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.034	-0.002	69.091	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.774	-0.864	69.663	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.048	-0.042	71.107	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.776	0.877	66.742	0.015	0.015	0.000	0.000	0.000	0.000
205	A	206	TRP	0	-0.004	0.005	62.693	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.786	0.874	63.341	0.017	0.017	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.770	-0.858	56.357	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.069	-0.039	60.258	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.001	-0.042	56.382	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.019	0.012	56.547	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.024	0.013	51.652	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.041	-0.008	53.699	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.037	-0.026	51.482	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.081	-0.045	51.579	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.018	-0.019	48.506	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.002	-0.009	52.864	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.006	0.005	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.013	-0.018	50.897	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.040	-0.015	51.257	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.740	0.830	49.113	0.049	0.049	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.002	0.002	51.073	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.006	0.012	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.002	0.006	55.069	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.013	0.001	57.332	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.006	-0.022	59.345	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.035	-0.034	61.037	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.062	0.015	64.785	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.009	0.002	67.739	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.026	-0.016	71.341	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.830	-0.937	74.112	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.060	-0.052	77.603	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	HIS	0	-0.034	-0.019	79.860	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.089	-0.043	80.138	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.009	0.003	81.752	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.018	0.000	80.018	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.022	-0.004	79.443	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.025	0.005	77.785	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.056	-0.023	72.895	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.052	0.021	73.215	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.052	-0.028	69.008	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.868	0.958	66.603	0.012	0.012	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.024	-0.003	62.951	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.008	-0.038	59.432	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ASN	0	0.002	-0.012	54.545	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.007	-0.006	56.051	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.057	-0.042	51.409	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.028	0.020	50.630	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.028	-0.009	46.626	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.030	0.017	44.622	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.891	0.939	44.176	0.043	0.043	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.023	-0.030	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.012	0.028	42.788	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:2:ALA)