FMO DATABASE

FMODB ID: N9RQQ

Calculation Name: 5WQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU9

Base Structure: X-ray

Registration Date: 2023-09-20

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2404027.227051
FMO2-HF: Nuclear repulsion	2323039.107463
FMO2-HF: Total energy	-80988.119588
FMO2-MP2: Total energy	-81224.088657

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:MET)

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

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.
-9.634	-1.274	4.035	-3.943	-8.454	-0.019

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	3	ASN	0	-0.007	-0.004	2.941	-1.631	1.532	0.252	-1.568	-1.847	-0.001
4	A	4	VAL	0	0.002	-0.006	5.036	0.453	0.548	-0.001	-0.008	-0.086	0.000
5	A	5	LEU	0	-0.006	0.008	7.778	0.234	0.234	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.002	0.005	10.916	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.017	-0.004	13.711	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.005	0.013	16.986	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.030	-0.003	15.590	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	0.010	17.559	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.009	1.004	20.424	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.009	0.005	21.163	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.089	0.026	19.149	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.050	0.033	17.713	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.042	-0.006	16.147	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.037	0.009	15.998	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.005	0.003	14.242	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.004	-0.001	11.744	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.804	-0.864	11.255	0.359	0.359	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.059	0.021	12.129	0.112	0.112	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.017	-0.013	8.260	0.037	0.037	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.013	0.002	7.318	0.148	0.148	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.049	-0.038	8.134	0.437	0.437	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.911	0.966	8.223	0.196	0.196	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	0.005	5.269	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.045	-0.015	2.999	-1.786	0.328	0.373	-0.962	-1.526	-0.010
27	A	27	GLN	0	0.000	0.000	2.189	0.164	2.368	3.227	-1.322	-4.108	-0.009
28	A	28	VAL	0	-0.046	-0.026	3.785	-1.364	-1.375	0.025	0.112	-0.127	0.000
29	A	29	PHE	0	0.021	0.013	6.044	0.227	0.227	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.020	0.010	10.064	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.012	0.013	13.369	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.012	-0.016	16.595	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.992	0.999	19.913	0.152	0.152	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.919	0.950	22.841	0.132	0.132	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.048	0.040	17.934	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.076	0.039	20.091	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.015	0.001	21.989	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.070	-0.045	20.849	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	-0.001	21.212	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.014	0.008	20.524	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.030	-0.003	15.549	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.022	-0.013	16.274	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.013	0.019	17.428	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.036	-0.018	13.550	0.046	0.046	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.010	-0.006	12.514	0.098	0.098	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.947	-0.958	12.872	0.251	0.251	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.810	0.888	11.805	-0.400	-0.400	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.066	-0.044	8.923	0.120	0.120	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.045	0.025	8.522	0.213	0.213	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.878	-0.946	6.594	-0.138	-0.138	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.827	0.929	3.600	-4.434	-3.639	0.159	-0.195	-0.760	0.001
52	A	52	LEU	0	-0.043	-0.013	5.580	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.055	-0.026	7.560	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.018	-0.011	10.283	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.035	0.016	13.206	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.031	-0.028	15.733	0.041	0.041	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.057	0.016	19.539	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.869	-0.944	20.942	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.042	0.017	21.459	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.002	-0.029	23.504	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.065	-0.025	26.123	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.008	-0.022	25.559	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.833	-0.896	24.270	-0.281	-0.281	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.043	-0.008	19.753	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.044	0.009	19.266	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.869	-0.910	18.440	-0.364	-0.364	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.735	0.825	18.625	0.280	0.280	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.030	-0.023	14.099	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.026	-0.015	13.994	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.827	-0.887	14.754	-0.401	-0.401	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.036	-0.010	11.571	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.029	-0.018	8.804	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	0.034	10.029	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.920	-0.973	10.009	-1.332	-1.332	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.862	0.951	5.405	1.675	1.675	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.844	0.899	8.064	1.542	1.542	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.014	-0.014	8.018	-0.573	-0.573	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.782	-0.867	5.939	-4.482	-4.482	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.788	0.862	9.133	1.867	1.867	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.011	0.014	10.625	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.005	0.011	13.100	0.101	0.101	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.000	0.000	15.548	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.061	-0.039	18.720	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.026	0.016	20.434	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.004	-0.022	23.857	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.075	-0.021	27.256	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.063	0.021	30.607	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.055	0.036	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.051	0.020	36.198	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.017	-0.019	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.053	0.034	40.613	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.117	-0.063	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.795	-0.896	41.830	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.018	-0.028	43.725	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.060	-0.022	45.566	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.959	-0.983	45.906	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.070	-0.013	39.514	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.760	-0.855	43.036	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.016	-0.011	42.493	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.930	-0.961	40.312	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.007	-0.024	38.559	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.019	-0.021	37.628	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.009	-0.003	36.907	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.000	-0.001	33.614	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.003	0.009	32.853	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.022	-0.004	32.379	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.030	-0.009	31.252	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.025	-0.013	27.927	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.036	-0.033	27.335	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.013	0.012	27.856	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.006	-0.003	27.719	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.019	-0.003	26.298	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.014	-0.004	23.076	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.033	0.031	22.517	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.884	0.954	23.857	0.241	0.241	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.013	-0.002	18.831	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.025	0.003	19.045	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.849	0.899	19.732	0.278	0.278	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.012	0.017	21.620	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.009	-0.011	15.772	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.021	-0.010	16.773	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.032	0.021	17.176	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.872	0.923	13.484	0.850	0.850	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.010	0.013	12.283	-0.243	-0.243	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.073	-0.038	8.263	0.267	0.267	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.973	0.977	11.417	0.803	0.803	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.018	0.023	12.204	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.002	0.008	11.738	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.034	-0.019	12.550	0.175	0.175	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.008	0.016	14.066	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.021	-0.011	16.737	0.076	0.076	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.015	-0.008	18.333	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.011	0.021	19.370	0.028	0.028	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.004	-0.022	22.516	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.019	-0.005	26.078	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.054	0.017	28.822	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.055	-0.034	31.250	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.010	0.014	30.851	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.043	32.828	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.012	-0.010	34.312	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.046	-0.031	36.946	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.018	-0.010	33.456	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.023	0.027	37.763	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.004	-0.016	35.145	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.011	-0.012	36.988	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.009	0.000	38.578	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.006	0.002	40.318	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.051	-0.007	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.050	0.038	37.831	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.027	0.016	38.501	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.015	0.010	29.272	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.058	0.033	33.682	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.004	0.008	34.391	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.056	-0.038	32.718	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.839	0.908	26.042	0.196	0.196	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.033	0.021	30.495	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.025	-0.010	32.594	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.023	-0.003	25.090	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.029	0.018	28.143	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.011	0.003	29.194	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.000	0.000	29.012	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.001	0.002	24.260	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.864	0.914	26.852	0.215	0.215	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.042	-0.028	29.161	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.020	-0.017	20.312	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.801	-0.908	25.595	-0.287	-0.287	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.009	0.004	26.596	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.890	-0.926	27.528	-0.294	-0.294	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.103	-0.049	22.160	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.983	-0.982	26.521	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.865	-0.943	21.911	-0.337	-0.337	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.065	-0.014	21.038	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.018	-0.002	17.599	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.006	-0.009	15.455	-0.105	-0.105	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.005	-0.007	16.699	0.089	0.089	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.031	-0.005	18.481	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.007	18.185	0.047	0.047	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.031	-0.003	21.302	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.019	0.007	18.366	0.018	0.018	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.049	0.011	23.122	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.026	0.002	22.917	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.010	0.032	24.288	0.014	0.014	0.000	0.000	0.000	0.000
183	A	195	LEU	0	0.044	0.025	26.678	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	196	SER	0	-0.100	-0.057	24.934	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.004	-0.025	20.602	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.906	-0.948	19.836	0.080	0.080	0.000	0.000	0.000	0.000
187	A	199	GLU	-1	-0.804	-0.897	19.786	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.033	-0.033	21.290	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.011	-0.008	16.848	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	202	ALA	0	0.014	0.008	16.506	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.002	0.001	17.224	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.018	-0.025	18.206	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.010	0.004	12.034	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	206	ALA	0	-0.045	-0.017	14.460	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.017	0.011	16.389	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.020	-0.018	13.151	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	209	GLU	-1	-0.836	-0.915	9.900	-1.163	-1.163	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.798	-0.863	13.554	-0.280	-0.280	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.007	-0.003	16.549	0.021	0.021	0.000	0.000	0.000	0.000
200	A	212	ALA	0	-0.013	0.001	11.918	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.021	-0.011	14.057	0.068	0.068	0.000	0.000	0.000	0.000
202	A	214	VAL	0	-0.087	-0.033	15.201	0.068	0.068	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.020	0.015	17.141	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	216	ALA	0	0.071	0.039	19.501	0.043	0.043	0.000	0.000	0.000	0.000
205	A	217	CYS	0	-0.029	-0.001	21.625	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.824	0.894	20.283	0.327	0.327	0.000	0.000	0.000	0.000
207	A	219	PHE	0	0.002	0.002	24.282	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	220	VAL	0	0.020	0.012	22.017	0.018	0.018	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.771	-0.897	24.695	-0.130	-0.130	0.000	0.000	0.000	0.000
210	A	222	TYR	0	-0.051	-0.021	22.212	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	223	ARG	1	0.867	0.940	22.196	0.089	0.089	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.046	-0.031	21.062	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.007	0.008	23.338	0.008	0.008	0.000	0.000	0.000	0.000
214	A	226	PRO	0	0.018	-0.007	27.077	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	227	LEU	0	-0.057	-0.002	27.775	0.019	0.019	0.000	0.000	0.000	0.000
216	A	228	PRO	0	0.015	0.014	30.681	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	229	TRP	0	0.056	0.052	27.829	0.005	0.005	0.000	0.000	0.000	0.000

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