FMO DATABASE

FMODB ID: J2QG9

Calculation Name: 2WNK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WNK

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RUA7

Base Structure: X-ray

Registration Date: 2023-09-27

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238432.911179
FMO2-HF: Nuclear repulsion	2153526.443978
FMO2-HF: Total energy	-84906.4672
FMO2-MP2: Total energy	-85147.049021

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-14.275	-7.749	7.171	-5.985	-7.712	-0.022

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.027

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	6	CYS	0	-0.049	0.002	3.792	-1.745	-0.133	-0.007	-0.764	-0.841	0.001
4	A	7	GLU	-1	-0.878	-0.928	5.929	1.908	1.908	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.076	-0.051	7.978	0.075	0.075	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.749	-0.839	10.095	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.009	-0.001	13.122	0.010	0.010	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.074	-0.020	10.662	0.008	0.008	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.007	-0.024	9.212	0.057	0.057	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.004	0.023	3.082	-0.509	0.018	0.083	-0.150	-0.460	-0.001
11	A	14	SER	0	-0.033	-0.026	5.921	0.486	0.486	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.005	0.001	2.114	-1.158	-0.553	2.374	-1.478	-1.502	-0.003
13	A	16	THR	0	-0.023	-0.028	7.669	0.336	0.336	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.016	0.010	11.025	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.776	-0.882	12.569	-0.466	-0.466	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.834	0.927	15.028	0.322	0.322	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.009	0.013	15.997	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.004	-0.006	16.675	0.025	0.025	0.000	0.000	0.000	0.000
19	A	22	HIS	0	-0.050	-0.020	11.955	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.010	-0.013	8.632	0.052	0.052	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.016	-0.003	5.612	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.896	0.946	3.863	0.120	0.431	-0.001	-0.124	-0.186	0.000
23	A	26	PHE	0	0.010	0.004	2.093	-12.669	-10.245	4.686	-3.521	-3.588	-0.020
24	A	27	ASN	0	0.037	0.005	3.335	0.044	0.557	0.015	0.241	-0.768	0.001
25	A	28	CYS	0	-0.017	0.013	5.285	-1.001	-1.011	-0.002	-0.010	0.022	0.000
26	A	29	PRO	0	0.094	0.061	7.061	0.123	0.123	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.018	-0.028	8.649	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.067	-0.023	12.132	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.084	-0.050	11.002	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.837	-0.896	12.234	0.103	0.103	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.811	-0.863	12.851	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.014	0.000	10.942	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.797	0.905	14.147	0.250	0.250	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.043	-0.021	14.836	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.011	0.013	16.580	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.031	-0.036	14.447	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.860	-0.937	17.062	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.002	0.028	18.057	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.006	-0.011	18.943	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.883	-0.951	20.417	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.016	-0.006	22.364	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.065	-0.032	16.274	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.873	0.933	18.461	0.162	0.162	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.016	0.009	14.996	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.082	-0.021	15.897	0.082	0.082	0.000	0.000	0.000	0.000
46	A	49	THR	0	0.021	-0.005	16.817	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.060	-0.041	18.460	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.018	0.003	14.770	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.750	-0.842	15.435	-0.302	-0.302	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.003	-0.016	18.780	0.035	0.035	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.081	-0.041	21.369	0.024	0.024	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.781	-0.885	19.730	-0.230	-0.230	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.024	0.000	20.798	0.026	0.026	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.066	0.029	20.784	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.001	-0.004	15.592	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.857	0.927	19.020	0.141	0.141	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.882	-0.941	21.902	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.023	-0.001	19.086	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.017	-0.018	15.639	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.811	0.905	19.846	0.197	0.197	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.040	-0.009	20.653	0.029	0.029	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.045	0.021	15.883	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.029	-0.016	15.543	0.045	0.045	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.032	0.012	10.493	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.030	0.011	11.920	0.045	0.045	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.034	-0.002	11.044	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.047	-0.022	11.172	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.891	-0.944	11.737	0.348	0.348	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.039	-0.015	9.349	0.095	0.095	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.079	-0.044	9.301	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.033	-0.005	5.968	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.042	-0.034	3.522	-0.825	-0.399	0.022	-0.089	-0.360	0.000
73	A	77	SER	0	0.002	-0.027	3.922	0.039	0.157	0.001	-0.090	-0.029	0.000
74	A	78	GLY	0	0.005	0.020	7.428	-0.242	-0.242	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.014	0.005	8.714	0.077	0.077	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.033	-0.012	9.747	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.751	-0.849	6.142	2.060	2.060	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.047	0.007	6.600	-0.338	-0.338	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.074	-0.053	6.373	0.142	0.142	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.024	0.034	8.287	0.095	0.095	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.001	-0.009	10.040	-0.100	-0.100	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.023	0.011	12.887	0.014	0.014	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.876	-0.938	15.421	-0.203	-0.203	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.046	-0.033	18.340	0.020	0.020	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.010	0.010	16.953	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.016	0.022	19.069	0.033	0.033	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.859	-0.931	22.087	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.032	-0.021	23.736	0.010	0.010	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.915	-0.957	18.688	-0.434	-0.434	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.023	-0.013	18.377	0.019	0.019	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.006	-0.019	15.219	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.045	-0.008	12.692	0.073	0.073	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.013	-0.021	12.390	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.031	0.014	10.485	0.096	0.096	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.016	-0.014	11.968	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	101	GLN	0	0.020	-0.014	11.978	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.824	0.881	15.418	0.057	0.057	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.001	-0.034	17.609	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.022	-0.002	19.237	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.105	-0.045	19.888	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	115	ALA	0	-0.037	-0.034	17.926	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	116	VAL	0	0.017	0.020	12.614	0.009	0.009	0.000	0.000	0.000	0.000
103	A	117	PRO	0	0.004	-0.002	15.973	0.033	0.033	0.000	0.000	0.000	0.000
104	A	118	SER	0	0.011	-0.012	16.435	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.930	-0.959	17.663	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.832	0.913	14.539	0.179	0.179	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.011	0.010	10.575	0.032	0.032	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.019	-0.004	6.294	-0.326	-0.326	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.005	0.027	8.569	0.272	0.272	0.000	0.000	0.000	0.000
110	A	125	ILE	0	-0.013	-0.019	8.175	-0.320	-0.320	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.011	0.024	10.571	0.157	0.157	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.035	-0.030	12.996	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	128	LYS	1	0.884	0.935	15.692	0.555	0.555	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.023	0.011	18.418	0.011	0.011	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.011	-0.007	21.645	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	131	PRO	0	0.001	-0.011	21.691	0.016	0.016	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.058	-0.025	24.830	0.023	0.023	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.039	-0.022	27.939	0.011	0.011	0.000	0.000	0.000	0.000
119	A	134	PRO	0	-0.017	0.009	28.253	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.041	0.008	24.664	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.096	-0.018	26.990	0.017	0.017	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.007	-0.005	24.180	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.003	-0.009	25.931	0.004	0.004	0.000	0.000	0.000	0.000
124	A	139	GLN	0	-0.002	-0.022	28.584	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.922	-0.953	30.432	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	141	HIS	0	0.021	0.020	31.720	0.006	0.006	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.025	-0.031	33.846	0.000	0.000	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.023	0.003	31.074	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.928	-0.967	34.590	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.019	-0.004	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	146	GLN	0	-0.011	-0.014	38.081	0.005	0.005	0.000	0.000	0.000	0.000
132	A	147	ILE	0	0.017	0.021	38.123	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	148	THR	0	-0.015	-0.024	41.846	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.013	0.014	44.262	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.019	0.017	44.232	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ASN	0	-0.060	-0.041	42.451	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	SER	0	-0.041	-0.007	40.320	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	153	ASP	-1	-0.820	-0.918	34.410	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	154	THR	0	0.042	0.038	35.023	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	SER	0	-0.011	-0.019	30.066	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	156	PHE	0	0.000	0.000	28.434	0.006	0.006	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.042	0.018	23.130	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	158	CYS	0	0.000	0.041	23.731	0.013	0.013	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.090	0.036	21.407	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.039	0.008	19.776	0.022	0.022	0.000	0.000	0.000	0.000
146	A	161	THR	0	0.008	-0.009	19.602	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	162	PHE	0	-0.074	-0.014	20.773	0.010	0.010	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.050	-0.029	18.943	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.026	0.017	21.014	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	165	ILE	0	0.028	0.005	22.971	0.001	0.001	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.785	0.916	26.356	0.047	0.047	0.000	0.000	0.000	0.000
152	A	167	PRO	0	0.078	0.028	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.023	0.012	26.251	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.013	-0.008	27.706	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.063	0.028	29.297	0.002	0.002	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.003	0.004	30.980	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.763	0.894	33.407	0.048	0.048	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.007	0.007	34.101	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.009	-0.002	33.396	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLN	0	0.007	0.001	37.386	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	176	GLY	0	0.012	0.017	40.621	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.784	-0.897	41.434	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.078	-0.069	40.494	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.062	-0.017	36.547	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.784	-0.872	36.525	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.059	-0.029	38.014	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.875	-0.945	33.806	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	183	VAL	0	-0.006	-0.007	37.846	0.004	0.004	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.810	-0.904	38.109	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.003	0.020	35.354	0.002	0.002	0.000	0.000	0.000	0.000
171	A	186	VAL	0	0.007	-0.009	38.703	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	SER	0	-0.108	-0.064	41.474	0.003	0.003	0.000	0.000	0.000	0.000
173	A	188	LEU	0	0.016	0.016	41.072	0.002	0.002	0.000	0.000	0.000	0.000
174	A	189	VAL	0	0.001	-0.019	41.942	0.001	0.001	0.000	0.000	0.000	0.000
175	A	190	PRO	0	0.026	0.014	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	HIS	0	-0.027	-0.016	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.037	0.007	39.078	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.021	-0.016	34.771	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.853	0.929	27.303	0.107	0.107	0.000	0.000	0.000	0.000
180	A	195	SER	0	-0.006	0.002	27.148	0.004	0.004	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.010	-0.006	24.062	0.008	0.008	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.013	0.004	21.611	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	GLU	-1	-0.852	-0.891	20.877	-0.278	-0.278	0.000	0.000	0.000	0.000
184	A	199	GLN	0	-0.032	-0.033	15.350	0.062	0.062	0.000	0.000	0.000	0.000
185	A	200	SER	0	0.028	-0.021	17.375	0.001	0.001	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.056	-0.038	19.298	0.018	0.018	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.044	-0.002	21.609	0.030	0.030	0.000	0.000	0.000	0.000
188	A	203	ILE	0	-0.033	-0.012	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.844	0.912	27.691	0.137	0.137	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.002	-0.006	30.950	0.002	0.002	0.000	0.000	0.000	0.000
191	A	206	SER	0	0.021	-0.002	34.287	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	207	VAL	0	-0.005	-0.005	37.090	0.003	0.003	0.000	0.000	0.000	0.000
193	A	208	THR	0	0.017	-0.014	40.771	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.856	-0.908	43.191	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.034	-0.011	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PRO	0	0.018	0.022	45.537	0.002	0.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	0.008	-0.009	48.220	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	GLN	0	-0.029	-0.013	50.388	0.002	0.002	0.000	0.000	0.000	0.000
199	A	214	GLN	0	-0.003	0.002	47.089	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.020	-0.005	44.120	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	LYS	1	0.837	0.907	42.078	0.041	0.041	0.000	0.000	0.000	0.000
202	A	217	LEU	0	0.019	0.019	37.842	0.002	0.002	0.000	0.000	0.000	0.000
203	A	219	TYR	0	0.035	-0.003	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.859	0.914	30.971	0.045	0.045	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.770	-0.903	25.424	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.749	-0.849	22.605	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.003	-0.004	20.719	0.003	0.003	0.000	0.000	0.000	0.000
208	A	225	SER	0	-0.108	-0.078	22.786	0.015	0.015	0.000	0.000	0.000	0.000
209	A	226	GLN	0	-0.035	-0.001	25.455	0.004	0.004	0.000	0.000	0.000	0.000
210	A	227	LYS	1	0.900	0.968	26.674	0.014	0.014	0.000	0.000	0.000	0.000
211	A	228	ALA	0	0.014	-0.012	27.619	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	230	LYS	1	0.847	0.921	30.368	0.035	0.035	0.000	0.000	0.000	0.000
213	A	231	VAL	0	0.020	0.008	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.008	-0.011	33.674	0.003	0.003	0.000	0.000	0.000	0.000
215	A	233	VAL	0	0.024	0.015	35.928	0.000	0.000	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.011	0.004	38.627	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	VAL	0	-0.031	-0.014	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	SER	0	-0.004	-0.018	43.800	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	ALA	0	0.006	0.004	47.282	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.019	-0.011	50.192	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)