FMO DATABASE

FMODB ID: V5641

Calculation Name: 5WIR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WIR

Chain ID: B

ChEMBL ID:

UniProt ID: Q8NA31

Base Structure: X-ray

Registration Date: 2023-06-26

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2341860.426696
FMO2-HF: Nuclear repulsion	2258112.74265
FMO2-HF: Total energy	-83747.684046
FMO2-MP2: Total energy	-83986.029339

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(B:61:SER)

Summations of interaction energy for fragment #1(B:61:SER)

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.
-4.096	-1.913	0.029	-1.151	-1.061	-0.004

Interaction energy analysis for fragmet #1(B:61:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.034

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	B	63	ASP	-1	-0.845	-0.939	3.178	-5.300	-3.117	0.029	-1.151	-1.061	-0.004
4	B	64	ALA	0	0.018	0.001	5.889	0.731	0.731	0.000	0.000	0.000	0.000
5	B	65	GLY	0	-0.005	0.002	7.927	0.332	0.332	0.000	0.000	0.000	0.000
6	B	66	LEU	0	0.029	0.000	9.474	0.200	0.200	0.000	0.000	0.000	0.000
7	B	67	VAL	0	-0.038	-0.002	8.044	0.194	0.194	0.000	0.000	0.000	0.000
8	B	68	ALA	0	0.042	0.022	10.911	0.197	0.197	0.000	0.000	0.000	0.000
9	B	69	GLU	-1	-0.963	-0.980	13.650	-0.632	-0.632	0.000	0.000	0.000	0.000
10	B	70	ALA	0	-0.032	-0.018	13.787	0.109	0.109	0.000	0.000	0.000	0.000
11	B	71	GLU	-1	-0.961	-0.989	13.999	-0.311	-0.311	0.000	0.000	0.000	0.000
12	B	72	ALA	0	-0.003	0.009	16.799	0.070	0.070	0.000	0.000	0.000	0.000
13	B	73	VAL	0	-0.035	-0.021	18.864	0.056	0.056	0.000	0.000	0.000	0.000
14	B	74	ALA	0	-0.012	-0.006	19.038	0.049	0.049	0.000	0.000	0.000	0.000
15	B	75	ALA	0	0.040	0.023	20.958	0.044	0.044	0.000	0.000	0.000	0.000
16	B	76	GLY	0	0.018	0.005	22.939	0.030	0.030	0.000	0.000	0.000	0.000
17	B	77	TRP	0	-0.032	-0.023	19.564	0.025	0.025	0.000	0.000	0.000	0.000
18	B	78	MET	0	-0.031	-0.013	22.012	0.032	0.032	0.000	0.000	0.000	0.000
19	B	79	LEU	0	0.010	0.016	26.465	0.020	0.020	0.000	0.000	0.000	0.000
20	B	80	ASP	-1	-0.783	-0.890	28.923	-0.128	-0.128	0.000	0.000	0.000	0.000
21	B	81	PHE	0	-0.026	-0.011	28.931	0.014	0.014	0.000	0.000	0.000	0.000
22	B	82	LEU	0	0.022	-0.002	28.549	0.014	0.014	0.000	0.000	0.000	0.000
23	B	83	CYS	0	0.002	0.010	32.082	0.011	0.011	0.000	0.000	0.000	0.000
24	B	84	LEU	0	0.013	0.007	33.229	0.010	0.010	0.000	0.000	0.000	0.000
25	B	85	SER	0	-0.054	-0.031	33.392	0.010	0.010	0.000	0.000	0.000	0.000
26	B	86	LEU	0	-0.016	0.005	36.047	0.007	0.007	0.000	0.000	0.000	0.000
27	B	87	CYS	0	-0.014	-0.014	37.952	0.005	0.005	0.000	0.000	0.000	0.000
28	B	88	ARG	1	0.900	0.911	35.182	0.072	0.072	0.000	0.000	0.000	0.000
29	B	89	ALA	0	-0.004	0.009	39.806	0.004	0.004	0.000	0.000	0.000	0.000
30	B	90	PHE	0	0.018	0.002	41.672	0.004	0.004	0.000	0.000	0.000	0.000
31	B	91	ARG	1	0.831	0.898	43.516	0.049	0.049	0.000	0.000	0.000	0.000
32	B	92	ASP	-1	-0.805	-0.867	43.467	-0.039	-0.039	0.000	0.000	0.000	0.000
33	B	93	GLY	0	0.024	0.020	46.321	0.003	0.003	0.000	0.000	0.000	0.000
34	B	94	ARG	1	0.764	0.862	39.602	0.044	0.044	0.000	0.000	0.000	0.000
35	B	95	SER	0	0.077	0.021	42.851	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	96	GLU	-1	-0.794	-0.865	41.112	-0.034	-0.034	0.000	0.000	0.000	0.000
37	B	97	ASP	-1	-0.817	-0.905	38.674	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	98	PHE	0	0.011	0.023	38.054	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	99	ARG	1	0.887	0.918	38.530	0.032	0.032	0.000	0.000	0.000	0.000
40	B	100	ARG	1	0.844	0.916	35.333	0.028	0.028	0.000	0.000	0.000	0.000
41	B	101	THR	0	-0.001	-0.015	33.959	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	102	ARG	1	0.927	0.958	33.779	0.055	0.055	0.000	0.000	0.000	0.000
43	B	103	ASN	0	0.000	0.004	33.369	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	104	SER	0	-0.008	0.002	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	105	ALA	0	0.002	-0.010	29.284	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	106	GLU	-1	-0.956	-0.973	29.984	-0.105	-0.105	0.000	0.000	0.000	0.000
47	B	107	ALA	0	0.010	0.003	27.139	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	108	ILE	0	-0.017	-0.016	24.786	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	109	ILE	0	-0.004	0.001	25.212	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	110	HIS	0	-0.072	-0.040	25.006	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	111	GLY	0	0.012	0.021	21.497	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	112	LEU	0	-0.075	-0.034	21.160	-0.034	-0.034	0.000	0.000	0.000	0.000
53	B	113	SER	0	0.046	0.024	20.288	0.014	0.014	0.000	0.000	0.000	0.000
54	B	114	SER	0	-0.045	-0.025	22.442	0.010	0.010	0.000	0.000	0.000	0.000
55	B	115	LEU	0	0.012	0.002	25.587	0.007	0.007	0.000	0.000	0.000	0.000
56	B	116	THR	0	0.006	-0.005	27.804	0.013	0.013	0.000	0.000	0.000	0.000
57	B	117	ALA	0	0.082	0.024	30.380	0.008	0.008	0.000	0.000	0.000	0.000
58	B	118	CYS	0	-0.033	-0.025	31.869	0.011	0.011	0.000	0.000	0.000	0.000
59	B	119	GLN	0	0.091	0.062	25.761	0.008	0.008	0.000	0.000	0.000	0.000
60	B	120	LEU	0	0.055	0.041	31.479	0.005	0.005	0.000	0.000	0.000	0.000
61	B	121	ARG	1	0.828	0.891	33.988	0.111	0.111	0.000	0.000	0.000	0.000
62	B	122	THR	0	-0.033	-0.039	32.550	0.010	0.010	0.000	0.000	0.000	0.000
63	B	123	ILE	0	0.043	0.026	30.363	0.008	0.008	0.000	0.000	0.000	0.000
64	B	124	TYR	0	0.046	0.024	34.642	0.007	0.007	0.000	0.000	0.000	0.000
65	B	125	ILE	0	-0.002	0.007	37.976	0.008	0.008	0.000	0.000	0.000	0.000
66	B	126	CYS	0	-0.033	-0.017	35.421	0.006	0.006	0.000	0.000	0.000	0.000
67	B	127	GLN	0	0.019	-0.003	36.463	0.007	0.007	0.000	0.000	0.000	0.000
68	B	128	PHE	0	0.010	0.004	39.316	0.006	0.006	0.000	0.000	0.000	0.000
69	B	129	LEU	0	0.006	-0.003	40.486	0.005	0.005	0.000	0.000	0.000	0.000
70	B	130	THR	0	-0.050	-0.036	38.622	0.005	0.005	0.000	0.000	0.000	0.000
71	B	131	ARG	1	0.864	0.942	39.479	0.081	0.081	0.000	0.000	0.000	0.000
72	B	132	ILE	0	0.008	-0.001	44.738	0.004	0.004	0.000	0.000	0.000	0.000
73	B	133	ALA	0	-0.063	-0.029	44.336	0.004	0.004	0.000	0.000	0.000	0.000
74	B	134	ALA	0	-0.027	-0.008	44.992	0.003	0.003	0.000	0.000	0.000	0.000
75	B	135	GLY	0	0.025	0.003	46.998	0.001	0.001	0.000	0.000	0.000	0.000
76	B	136	LYS	1	0.792	0.868	50.149	0.034	0.034	0.000	0.000	0.000	0.000
77	B	137	THR	0	-0.072	-0.023	47.663	0.002	0.002	0.000	0.000	0.000	0.000
78	B	138	LEU	0	0.026	0.002	49.649	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	139	ASP	-1	-0.902	-0.949	48.889	-0.037	-0.037	0.000	0.000	0.000	0.000
80	B	140	ALA	0	-0.083	-0.031	45.255	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	141	GLN	0	0.025	0.021	44.940	0.002	0.002	0.000	0.000	0.000	0.000
82	B	142	PHE	0	-0.031	-0.044	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	143	GLU	-1	-0.809	-0.865	42.286	-0.081	-0.081	0.000	0.000	0.000	0.000
84	B	144	ASN	0	0.005	-0.006	40.898	0.003	0.003	0.000	0.000	0.000	0.000
85	B	145	ASP	-1	-0.835	-0.898	44.473	-0.052	-0.052	0.000	0.000	0.000	0.000
86	B	146	GLU	-1	-0.912	-0.962	48.178	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	147	ARG	1	0.833	0.894	49.293	0.052	0.052	0.000	0.000	0.000	0.000
88	B	148	ILE	0	-0.088	-0.029	48.302	0.001	0.001	0.000	0.000	0.000	0.000
89	B	149	THR	0	0.056	0.009	49.250	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	150	PRO	0	0.038	0.016	47.297	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	151	LEU	0	0.023	0.011	47.931	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	152	GLU	-1	-0.740	-0.815	50.085	-0.051	-0.051	0.000	0.000	0.000	0.000
93	B	153	SER	0	-0.022	-0.025	44.477	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	154	ALA	0	-0.019	-0.024	45.560	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	155	LEU	0	-0.046	-0.026	46.575	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	156	MET	0	0.006	0.003	45.712	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	157	ILE	0	0.007	0.019	41.387	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	158	TRP	0	-0.072	-0.042	43.917	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	159	GLY	0	-0.020	-0.011	46.231	0.000	0.000	0.000	0.000	0.000	0.000
100	B	160	SER	0	-0.049	-0.028	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	161	ILE	0	-0.080	-0.040	40.917	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	162	GLU	-1	-0.909	-0.942	39.829	-0.098	-0.098	0.000	0.000	0.000	0.000
103	B	163	LYS	1	0.793	0.894	42.190	0.067	0.067	0.000	0.000	0.000	0.000
104	B	164	GLU	-1	-0.925	-0.956	44.943	-0.065	-0.065	0.000	0.000	0.000	0.000
105	B	165	HIS	0	-0.015	-0.016	47.790	0.003	0.003	0.000	0.000	0.000	0.000
106	B	166	ASP	-1	-0.762	-0.885	51.325	-0.055	-0.055	0.000	0.000	0.000	0.000
107	B	167	LYS	1	0.977	0.982	53.488	0.041	0.041	0.000	0.000	0.000	0.000
108	B	168	LEU	0	-0.024	-0.015	50.387	0.001	0.001	0.000	0.000	0.000	0.000
109	B	169	HIS	0	0.038	0.022	47.861	0.001	0.001	0.000	0.000	0.000	0.000
110	B	170	GLU	-1	-0.893	-0.942	51.766	-0.047	-0.047	0.000	0.000	0.000	0.000
111	B	171	GLU	-1	-0.868	-0.922	54.940	-0.040	-0.040	0.000	0.000	0.000	0.000
112	B	172	ILE	0	-0.016	-0.016	49.707	0.002	0.002	0.000	0.000	0.000	0.000
113	B	173	GLN	0	-0.019	-0.003	52.406	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	174	ASN	0	0.032	-0.006	53.271	0.000	0.000	0.000	0.000	0.000	0.000
115	B	175	LEU	0	-0.020	-0.006	55.205	0.002	0.002	0.000	0.000	0.000	0.000
116	B	176	ILE	0	0.034	0.011	49.751	0.001	0.001	0.000	0.000	0.000	0.000
117	B	177	LYS	1	0.875	0.954	53.873	0.050	0.050	0.000	0.000	0.000	0.000
118	B	178	ILE	0	-0.023	-0.010	56.206	0.001	0.001	0.000	0.000	0.000	0.000
119	B	179	GLN	0	0.008	-0.023	55.317	0.002	0.002	0.000	0.000	0.000	0.000
120	B	180	ALA	0	0.001	-0.003	54.092	0.001	0.001	0.000	0.000	0.000	0.000
121	B	181	ILE	0	-0.005	0.001	55.535	0.001	0.001	0.000	0.000	0.000	0.000
122	B	182	ALA	0	0.001	-0.004	59.132	0.001	0.001	0.000	0.000	0.000	0.000
123	B	183	VAL	0	0.025	0.012	54.427	0.002	0.002	0.000	0.000	0.000	0.000
124	B	184	CYS	0	-0.028	0.002	57.136	0.001	0.001	0.000	0.000	0.000	0.000
125	B	185	MET	0	-0.070	-0.018	58.965	0.001	0.001	0.000	0.000	0.000	0.000
126	B	186	GLU	-1	-0.861	-0.915	58.627	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	187	ASN	0	-0.071	-0.041	56.906	0.002	0.002	0.000	0.000	0.000	0.000
128	B	188	GLY	0	-0.017	0.005	60.717	0.000	0.000	0.000	0.000	0.000	0.000
129	B	189	ASN	0	-0.032	-0.014	57.940	0.002	0.002	0.000	0.000	0.000	0.000
130	B	190	PHE	0	0.005	-0.022	61.747	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	191	LYS	1	0.844	0.916	63.083	0.034	0.034	0.000	0.000	0.000	0.000
132	B	192	GLU	-1	-0.741	-0.865	56.112	-0.039	-0.039	0.000	0.000	0.000	0.000
133	B	193	ALA	0	0.038	0.013	59.415	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	194	GLU	-1	-0.908	-0.969	61.039	-0.032	-0.032	0.000	0.000	0.000	0.000
135	B	195	GLU	-1	-0.884	-0.925	58.773	-0.039	-0.039	0.000	0.000	0.000	0.000
136	B	196	VAL	0	0.004	0.009	55.695	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	197	PHE	0	-0.006	-0.020	57.788	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	198	GLU	-1	-0.942	-0.965	60.160	-0.042	-0.042	0.000	0.000	0.000	0.000
139	B	199	ARG	1	0.832	0.889	54.012	0.046	0.046	0.000	0.000	0.000	0.000
140	B	200	ILE	0	-0.034	-0.006	54.156	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	201	PHE	0	-0.063	-0.049	56.516	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	202	GLY	0	0.076	0.053	59.687	0.001	0.001	0.000	0.000	0.000	0.000
143	B	203	ASP	-1	-0.833	-0.905	57.919	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	204	PRO	0	-0.031	-0.018	60.199	0.001	0.001	0.000	0.000	0.000	0.000
145	B	205	ASN	0	-0.062	-0.042	58.917	0.002	0.002	0.000	0.000	0.000	0.000
146	B	206	SER	0	-0.031	-0.008	57.896	0.000	0.000	0.000	0.000	0.000	0.000
147	B	207	HIS	0	-0.045	-0.009	59.521	0.004	0.004	0.000	0.000	0.000	0.000
148	B	208	MET	0	0.060	0.014	61.062	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	209	PRO	0	0.008	0.008	63.073	0.001	0.001	0.000	0.000	0.000	0.000
150	B	210	PHE	0	-0.004	-0.018	65.354	0.000	0.000	0.000	0.000	0.000	0.000
151	B	211	LYS	1	0.863	0.959	62.185	0.042	0.042	0.000	0.000	0.000	0.000
152	B	212	SER	0	0.041	0.000	65.494	0.000	0.000	0.000	0.000	0.000	0.000
153	B	213	LYS	1	0.925	0.968	68.677	0.027	0.027	0.000	0.000	0.000	0.000
154	B	214	LEU	0	0.012	0.016	61.678	0.001	0.001	0.000	0.000	0.000	0.000
155	B	215	LEU	0	0.050	0.036	65.366	0.000	0.000	0.000	0.000	0.000	0.000
156	B	216	MET	0	-0.025	-0.011	67.001	0.001	0.001	0.000	0.000	0.000	0.000
157	B	217	ILE	0	-0.021	-0.020	67.079	0.001	0.001	0.000	0.000	0.000	0.000
158	B	218	ILE	0	0.070	0.033	63.194	0.001	0.001	0.000	0.000	0.000	0.000
159	B	219	SER	0	-0.026	-0.005	67.087	0.001	0.001	0.000	0.000	0.000	0.000
160	B	220	GLN	0	-0.058	-0.037	69.834	0.001	0.001	0.000	0.000	0.000	0.000
161	B	221	LYS	1	0.778	0.900	68.405	0.029	0.029	0.000	0.000	0.000	0.000
162	B	222	ASP	-1	-0.867	-0.929	69.470	-0.024	-0.024	0.000	0.000	0.000	0.000
163	B	223	THR	0	0.004	-0.013	64.205	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	224	PHE	0	-0.011	-0.010	65.534	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	225	HIS	0	0.037	0.040	68.141	0.000	0.000	0.000	0.000	0.000	0.000
166	B	226	SER	0	0.004	-0.013	67.874	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	227	PHE	0	0.010	-0.006	63.273	0.000	0.000	0.000	0.000	0.000	0.000
168	B	228	PHE	0	0.042	0.008	62.080	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	229	GLN	0	-0.053	-0.017	63.178	0.000	0.000	0.000	0.000	0.000	0.000
170	B	230	HIS	0	-0.048	-0.009	64.238	0.000	0.000	0.000	0.000	0.000	0.000
171	B	231	PHE	0	-0.043	-0.019	60.933	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	232	SER	0	0.038	0.030	60.169	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	233	TYR	0	0.075	0.021	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	234	ASN	0	0.010	-0.007	55.144	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	235	HIS	0	0.016	0.022	55.835	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	236	MET	0	0.011	0.014	51.735	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	237	MET	0	-0.011	-0.006	48.458	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	238	GLU	-1	-0.836	-0.892	51.340	-0.039	-0.039	0.000	0.000	0.000	0.000
179	B	239	LYS	1	0.824	0.904	52.576	0.039	0.039	0.000	0.000	0.000	0.000
180	B	240	ILE	0	0.050	0.026	47.422	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	241	LYS	1	0.820	0.883	47.706	0.035	0.035	0.000	0.000	0.000	0.000
182	B	242	SER	0	-0.031	-0.006	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	243	TYR	0	0.027	0.006	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	244	VAL	0	-0.003	-0.008	42.755	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	245	ASN	0	-0.007	-0.015	43.322	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	246	TYR	0	-0.024	-0.015	41.762	0.000	0.000	0.000	0.000	0.000	0.000
187	B	247	VAL	0	0.043	0.026	39.125	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	248	LEU	0	-0.060	-0.029	39.130	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	249	SER	0	-0.040	-0.029	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	250	GLU	-1	-0.789	-0.828	37.834	-0.100	-0.100	0.000	0.000	0.000	0.000
191	B	251	LYS	1	0.902	0.923	33.245	0.121	0.121	0.000	0.000	0.000	0.000
192	B	252	SER	0	-0.071	-0.007	34.319	-0.006	-0.006	0.000	0.000	0.000	0.000
193	B	253	SER	0	-0.020	-0.001	34.010	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	254	THR	0	-0.012	-0.023	30.272	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	255	PHE	0	-0.009	-0.008	22.120	0.011	0.011	0.000	0.000	0.000	0.000
196	B	256	LEU	0	0.075	0.039	24.667	0.009	0.009	0.000	0.000	0.000	0.000
197	B	257	MET	0	0.042	0.064	27.262	0.013	0.013	0.000	0.000	0.000	0.000
198	B	258	LYS	1	0.939	0.981	29.734	0.132	0.132	0.000	0.000	0.000	0.000
199	B	259	ALA	0	-0.005	-0.006	25.958	0.009	0.009	0.000	0.000	0.000	0.000
200	B	260	ALA	0	0.000	-0.005	28.047	0.010	0.010	0.000	0.000	0.000	0.000
201	B	261	ALA	0	-0.009	-0.018	29.612	0.010	0.010	0.000	0.000	0.000	0.000
202	B	262	LYS	1	0.925	0.975	29.726	0.065	0.065	0.000	0.000	0.000	0.000
203	B	263	VAL	0	-0.054	-0.022	27.219	0.007	0.007	0.000	0.000	0.000	0.000
204	B	264	VAL	0	-0.047	-0.023	30.324	0.008	0.008	0.000	0.000	0.000	0.000
205	B	265	GLU	-1	-0.962	-0.963	33.735	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:61:SER)