FMO DATABASE

FMODB ID: 2JM6R

Calculation Name: 1AD0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AD0

Chain ID: B

ChEMBL ID:

UniProt ID:

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	OptH
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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287487.450936
FMO2-HF: Nuclear repulsion	2203623.489615
FMO2-HF: Total energy	-83863.961322
FMO2-MP2: Total energy	-84107.947838

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:1:GLU)

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

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.
-73.548	-67.196	0.908	-3.229	-4.029	0.018

Interaction energy analysis for fragmet #1(B:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.986

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	3	GLN	0	0.009	0.006	2.703	-15.705	-9.989	0.866	-2.955	-3.627	0.018
4	B	4	LEU	0	-0.037	-0.023	4.817	-5.177	-5.105	-0.001	-0.008	-0.062	0.000
5	B	5	LEU	0	0.030	0.020	8.444	0.579	0.579	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.771	-0.886	10.924	21.132	21.132	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.040	-0.019	14.562	-0.180	-0.180	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.021	-0.002	17.636	-0.288	-0.288	0.000	0.000	0.000	0.000
9	B	9	GLY	0	-0.009	0.008	20.647	-0.668	-0.668	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.035	0.006	22.470	0.147	0.147	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.046	-0.013	25.709	-0.047	-0.047	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.026	-0.009	28.492	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.051	0.025	31.160	-0.175	-0.175	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.005	-0.025	34.354	0.130	0.130	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.007	0.003	35.112	-0.229	-0.229	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.037	-0.006	33.908	-0.102	-0.102	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.031	-0.040	30.801	0.014	0.014	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.014	-0.004	24.777	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.918	0.972	23.359	-12.649	-12.649	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.005	0.020	19.611	0.255	0.255	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.054	-0.036	18.042	-0.132	-0.132	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.065	-0.029	12.801	0.205	0.205	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.014	0.028	12.383	-0.615	-0.615	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.042	-0.032	9.131	1.739	1.739	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.012	-0.003	6.333	0.043	0.043	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.085	0.040	3.178	2.044	2.317	0.035	-0.184	-0.123	0.000
27	B	27	PHE	0	-0.035	-0.025	3.729	1.997	2.288	0.008	-0.082	-0.217	0.000
28	B	28	THR	0	0.014	0.012	6.582	-0.735	-0.735	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.084	0.054	10.238	-1.445	-1.445	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.046	-0.049	12.061	-0.657	-0.657	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.864	-0.933	13.011	16.423	16.423	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.024	-0.011	10.309	-0.031	-0.031	0.000	0.000	0.000	0.000
33	B	33	TYR	0	-0.004	0.027	14.617	-0.637	-0.637	0.000	0.000	0.000	0.000
34	B	34	MET	0	-0.028	0.002	11.832	1.016	1.016	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.030	-0.001	15.804	-1.926	-1.926	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.029	0.014	16.648	1.032	1.032	0.000	0.000	0.000	0.000
37	B	37	VAL	0	0.010	0.009	17.962	-0.841	-0.841	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.812	0.912	19.082	-10.823	-10.823	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.035	0.015	20.357	0.316	0.316	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.078	0.052	22.713	0.027	0.027	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.077	0.026	25.268	0.058	0.058	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.028	-0.017	25.628	-0.362	-0.362	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.815	0.919	26.668	-11.300	-11.300	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.043	0.014	25.022	0.400	0.400	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.006	-0.002	19.082	0.170	0.170	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.809	-0.894	22.835	10.750	10.750	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.041	-0.011	20.522	0.112	0.112	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.022	-0.018	22.164	-0.537	-0.537	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.064	0.000	22.261	-0.632	-0.632	0.000	0.000	0.000	0.000
50	B	50	PHE	0	-0.056	-0.023	20.067	0.732	0.732	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.014	0.007	19.477	-0.646	-0.646	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.030	-0.001	19.768	0.763	0.763	0.000	0.000	0.000	0.000
53	B	52	ASN	0	0.033	0.021	17.488	-0.357	-0.357	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.885	0.965	19.097	-12.672	-12.672	0.000	0.000	0.000	0.000
55	B	52	ALA	0	0.005	-0.005	21.182	-0.146	-0.146	0.000	0.000	0.000	0.000
56	B	53	ASN	0	-0.001	-0.034	23.105	-0.579	-0.579	0.000	0.000	0.000	0.000
57	B	54	GLY	0	-0.069	-0.032	24.330	-0.201	-0.201	0.000	0.000	0.000	0.000
58	B	55	TYR	0	-0.016	-0.006	20.117	0.141	0.141	0.000	0.000	0.000	0.000
59	B	56	THR	0	0.104	0.051	23.881	-0.210	-0.210	0.000	0.000	0.000	0.000
60	B	57	THR	0	-0.042	-0.015	24.172	0.434	0.434	0.000	0.000	0.000	0.000
61	B	58	GLU	-1	-0.901	-0.937	25.125	10.170	10.170	0.000	0.000	0.000	0.000
62	B	59	TYR	0	-0.001	-0.002	25.322	0.555	0.555	0.000	0.000	0.000	0.000
63	B	60	SER	0	0.046	0.038	27.209	-0.357	-0.357	0.000	0.000	0.000	0.000
64	B	61	ALA	0	0.019	-0.020	28.755	-0.096	-0.096	0.000	0.000	0.000	0.000
65	B	62	SER	0	-0.040	-0.016	29.251	-0.154	-0.154	0.000	0.000	0.000	0.000
66	B	63	VAL	0	0.039	0.021	26.692	-0.058	-0.058	0.000	0.000	0.000	0.000
67	B	64	LYS	1	0.964	0.992	30.130	-9.312	-9.312	0.000	0.000	0.000	0.000
68	B	65	GLY	0	-0.012	-0.001	31.602	-0.284	-0.284	0.000	0.000	0.000	0.000
69	B	66	ARG	1	0.783	0.899	30.975	-9.867	-9.867	0.000	0.000	0.000	0.000
70	B	67	PHE	0	0.003	-0.012	25.749	0.174	0.174	0.000	0.000	0.000	0.000
71	B	68	THR	0	-0.037	-0.014	26.829	-0.277	-0.277	0.000	0.000	0.000	0.000
72	B	69	ILE	0	-0.006	0.009	20.906	0.357	0.357	0.000	0.000	0.000	0.000
73	B	70	SER	0	-0.034	-0.019	22.118	-0.403	-0.403	0.000	0.000	0.000	0.000
74	B	71	ARG	1	0.803	0.890	15.715	-15.632	-15.632	0.000	0.000	0.000	0.000
75	B	72	ASP	-1	-0.816	-0.901	18.835	13.383	13.383	0.000	0.000	0.000	0.000
76	B	73	LYS	1	0.958	0.965	16.917	-13.668	-13.668	0.000	0.000	0.000	0.000
77	B	74	SER	0	-0.088	-0.049	16.278	0.701	0.701	0.000	0.000	0.000	0.000
78	B	75	LYS	1	0.985	0.995	16.419	-13.995	-13.995	0.000	0.000	0.000	0.000
79	B	76	SER	0	-0.003	0.012	11.813	1.112	1.112	0.000	0.000	0.000	0.000
80	B	77	THR	0	-0.001	0.003	13.303	1.443	1.443	0.000	0.000	0.000	0.000
81	B	78	LEU	0	-0.035	-0.012	15.446	-1.112	-1.112	0.000	0.000	0.000	0.000
82	B	79	TYR	0	-0.019	-0.033	17.277	0.260	0.260	0.000	0.000	0.000	0.000
83	B	80	LEU	0	0.013	0.012	20.330	-0.270	-0.270	0.000	0.000	0.000	0.000
84	B	81	GLN	0	-0.035	-0.018	22.460	0.155	0.155	0.000	0.000	0.000	0.000
85	B	82	MET	0	-0.008	0.005	24.098	-0.162	-0.162	0.000	0.000	0.000	0.000
86	B	82	ASN	0	0.100	0.047	27.862	0.092	0.092	0.000	0.000	0.000	0.000
87	B	82	THR	0	0.008	-0.001	31.643	0.060	0.060	0.000	0.000	0.000	0.000
88	B	82	LEU	0	-0.006	0.008	28.353	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	83	GLN	0	0.021	0.008	32.130	-0.451	-0.451	0.000	0.000	0.000	0.000
90	B	84	ALA	0	0.080	0.034	32.020	0.328	0.328	0.000	0.000	0.000	0.000
91	B	85	GLU	-1	-0.895	-0.961	31.870	9.219	9.219	0.000	0.000	0.000	0.000
92	B	86	ASP	-1	-0.790	-0.868	28.463	10.527	10.527	0.000	0.000	0.000	0.000
93	B	87	SER	0	-0.011	0.015	27.121	0.523	0.523	0.000	0.000	0.000	0.000
94	B	88	ALA	0	-0.025	-0.028	23.831	-0.141	-0.141	0.000	0.000	0.000	0.000
95	B	89	ILE	0	0.007	0.031	18.244	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	90	TYR	0	-0.037	-0.045	19.437	-0.220	-0.220	0.000	0.000	0.000	0.000
97	B	91	TYR	0	0.007	-0.007	14.451	0.666	0.666	0.000	0.000	0.000	0.000
98	B	93	THR	0	0.003	-0.018	12.313	1.040	1.040	0.000	0.000	0.000	0.000
99	B	94	ARG	1	0.801	0.871	7.712	-27.221	-27.221	0.000	0.000	0.000	0.000
100	B	95	ASP	-1	-0.785	-0.904	12.519	15.958	15.958	0.000	0.000	0.000	0.000
101	B	96	ARG	1	0.909	0.969	11.886	-19.075	-19.075	0.000	0.000	0.000	0.000
102	B	97	GLY	0	-0.012	-0.025	13.655	-0.030	-0.030	0.000	0.000	0.000	0.000
103	B	98	LEU	0	-0.023	-0.007	16.986	0.082	0.082	0.000	0.000	0.000	0.000
104	B	99	ARG	1	0.902	0.957	20.312	-11.918	-11.918	0.000	0.000	0.000	0.000
105	B	100	PHE	0	-0.035	-0.001	16.755	-0.320	-0.320	0.000	0.000	0.000	0.000
106	B	100	TYR	0	0.027	0.001	13.127	0.049	0.049	0.000	0.000	0.000	0.000
107	B	100	PHE	0	-0.003	-0.007	14.507	0.247	0.247	0.000	0.000	0.000	0.000
108	B	101	ASP	-1	-0.773	-0.871	10.098	24.871	24.871	0.000	0.000	0.000	0.000
109	B	102	TYR	0	-0.008	0.005	5.227	3.074	3.074	0.000	0.000	0.000	0.000
110	B	103	TRP	0	0.007	-0.015	9.007	-3.036	-3.036	0.000	0.000	0.000	0.000
111	B	104	GLY	0	0.074	0.057	8.854	2.941	2.941	0.000	0.000	0.000	0.000
112	B	105	GLN	0	-0.036	-0.034	10.226	0.738	0.738	0.000	0.000	0.000	0.000
113	B	106	GLY	0	-0.003	0.007	12.463	-1.518	-1.518	0.000	0.000	0.000	0.000
114	B	107	THR	0	-0.047	-0.023	15.576	-0.141	-0.141	0.000	0.000	0.000	0.000
115	B	108	LEU	0	-0.015	-0.016	18.391	-0.421	-0.421	0.000	0.000	0.000	0.000
116	B	109	VAL	0	-0.005	0.007	21.905	-0.179	-0.179	0.000	0.000	0.000	0.000
117	B	110	THR	0	-0.043	-0.025	24.895	-0.135	-0.135	0.000	0.000	0.000	0.000
118	B	111	VAL	0	0.007	0.011	28.365	-0.133	-0.133	0.000	0.000	0.000	0.000
119	B	112	SER	0	-0.018	-0.019	31.420	-0.299	-0.299	0.000	0.000	0.000	0.000
120	B	113	SER	0	0.053	0.022	34.388	0.118	0.118	0.000	0.000	0.000	0.000
121	B	114	ALA	0	-0.047	-0.001	35.700	-0.164	-0.164	0.000	0.000	0.000	0.000
122	B	115	SER	0	0.018	-0.007	35.701	0.095	0.095	0.000	0.000	0.000	0.000
123	B	116	THR	0	-0.027	-0.015	30.880	0.024	0.024	0.000	0.000	0.000	0.000
124	B	117	LYS	1	0.915	0.970	33.040	-8.671	-8.671	0.000	0.000	0.000	0.000
125	B	118	GLY	0	0.052	0.030	31.449	0.281	0.281	0.000	0.000	0.000	0.000
126	B	119	PRO	0	-0.042	-0.015	29.460	-0.275	-0.275	0.000	0.000	0.000	0.000
127	B	120	SER	0	-0.023	-0.001	32.722	-0.149	-0.149	0.000	0.000	0.000	0.000
128	B	121	VAL	0	-0.006	-0.014	30.374	0.120	0.120	0.000	0.000	0.000	0.000
129	B	122	PHE	0	-0.012	-0.009	33.506	-0.205	-0.205	0.000	0.000	0.000	0.000
130	B	123	PRO	0	-0.005	0.002	34.744	0.279	0.279	0.000	0.000	0.000	0.000
131	B	124	LEU	0	-0.027	0.000	33.278	-0.220	-0.220	0.000	0.000	0.000	0.000
132	B	125	ALA	0	0.032	0.005	35.766	0.226	0.226	0.000	0.000	0.000	0.000
133	B	126	PRO	0	0.018	0.023	38.169	-0.160	-0.160	0.000	0.000	0.000	0.000
134	B	127	CYS	0	-0.008	-0.017	41.027	-0.027	-0.027	0.000	0.000	0.000	0.000
135	B	128	SER	0	-0.018	-0.007	44.254	-0.130	-0.130	0.000	0.000	0.000	0.000
136	B	129	ARG	1	0.958	0.975	40.891	-7.562	-7.562	0.000	0.000	0.000	0.000
137	B	130	SER	0	0.031	0.023	42.279	0.029	0.029	0.000	0.000	0.000	0.000
138	B	131	THR	0	-0.010	-0.023	43.379	0.135	0.135	0.000	0.000	0.000	0.000
139	B	132	SER	0	-0.011	0.012	44.718	0.009	0.009	0.000	0.000	0.000	0.000
140	B	133	GLU	-1	-0.909	-0.943	40.630	7.794	7.794	0.000	0.000	0.000	0.000
141	B	134	SER	0	0.016	0.000	38.342	0.057	0.057	0.000	0.000	0.000	0.000
142	B	135	THR	0	-0.082	-0.035	33.666	0.327	0.327	0.000	0.000	0.000	0.000
143	B	136	ALA	0	0.054	0.041	35.549	-0.200	-0.200	0.000	0.000	0.000	0.000
144	B	137	ALA	0	-0.003	-0.009	33.522	0.333	0.333	0.000	0.000	0.000	0.000
145	B	138	LEU	0	-0.012	0.004	32.295	-0.264	-0.264	0.000	0.000	0.000	0.000
146	B	139	GLY	0	0.057	-0.013	30.987	0.286	0.286	0.000	0.000	0.000	0.000
147	B	140	CYS	0	-0.094	-0.022	26.945	0.148	0.148	0.000	0.000	0.000	0.000
148	B	141	LEU	0	0.019	0.017	31.408	0.204	0.204	0.000	0.000	0.000	0.000
149	B	142	VAL	0	-0.018	-0.008	28.231	-0.185	-0.185	0.000	0.000	0.000	0.000
150	B	143	LYS	1	0.954	0.967	31.577	-8.303	-8.303	0.000	0.000	0.000	0.000
151	B	144	ASP	-1	-0.867	-0.947	34.472	8.450	8.450	0.000	0.000	0.000	0.000
152	B	145	TYR	0	-0.004	0.005	27.761	-0.109	-0.109	0.000	0.000	0.000	0.000
153	B	146	PHE	0	0.006	0.026	31.234	0.024	0.024	0.000	0.000	0.000	0.000
154	B	147	PRO	0	0.020	0.006	27.608	-0.155	-0.155	0.000	0.000	0.000	0.000
155	B	148	GLU	-1	-0.798	-0.898	25.310	12.306	12.306	0.000	0.000	0.000	0.000
156	B	149	PRO	0	-0.007	-0.018	21.231	-0.016	-0.016	0.000	0.000	0.000	0.000
157	B	150	VAL	0	-0.001	-0.016	24.146	-0.142	-0.142	0.000	0.000	0.000	0.000
158	B	151	THR	0	-0.046	-0.019	19.066	0.774	0.774	0.000	0.000	0.000	0.000
159	B	152	VAL	0	-0.002	-0.011	21.831	-0.623	-0.623	0.000	0.000	0.000	0.000
160	B	153	SER	0	0.002	0.007	20.228	0.646	0.646	0.000	0.000	0.000	0.000
161	B	154	TRP	0	-0.004	0.014	22.233	-0.826	-0.826	0.000	0.000	0.000	0.000
162	B	155	ASN	0	-0.021	-0.025	23.541	0.190	0.190	0.000	0.000	0.000	0.000
163	B	156	SER	0	0.000	-0.016	21.903	0.128	0.128	0.000	0.000	0.000	0.000
164	B	157	GLY	0	0.013	0.018	19.031	0.680	0.680	0.000	0.000	0.000	0.000
165	B	158	ALA	0	-0.027	-0.002	19.509	0.468	0.468	0.000	0.000	0.000	0.000
166	B	159	LEU	0	-0.076	-0.030	21.849	-0.172	-0.172	0.000	0.000	0.000	0.000
167	B	160	THR	0	0.035	0.003	18.094	-0.108	-0.108	0.000	0.000	0.000	0.000
168	B	161	SER	0	0.000	-0.001	21.280	0.000	0.000	0.000	0.000	0.000	0.000
169	B	162	GLY	0	0.065	0.025	23.290	-0.399	-0.399	0.000	0.000	0.000	0.000
170	B	163	VAL	0	-0.063	-0.027	22.739	-0.466	-0.466	0.000	0.000	0.000	0.000
171	B	164	HIS	0	0.024	0.018	23.884	0.628	0.628	0.000	0.000	0.000	0.000
172	B	165	THR	0	-0.047	-0.029	23.322	-0.313	-0.313	0.000	0.000	0.000	0.000
173	B	166	PHE	0	-0.007	-0.006	24.880	0.306	0.306	0.000	0.000	0.000	0.000
174	B	167	PRO	0	0.003	0.005	26.372	0.178	0.178	0.000	0.000	0.000	0.000
175	B	168	ALA	0	0.008	0.009	27.313	-0.433	-0.433	0.000	0.000	0.000	0.000
176	B	169	VAL	0	-0.003	0.014	29.622	-0.043	-0.043	0.000	0.000	0.000	0.000
177	B	170	LEU	0	-0.028	-0.019	33.154	0.010	0.010	0.000	0.000	0.000	0.000
178	B	171	GLN	0	-0.051	-0.034	34.876	-0.373	-0.373	0.000	0.000	0.000	0.000
179	B	172	SER	0	0.019	0.006	38.093	0.065	0.065	0.000	0.000	0.000	0.000
180	B	173	SER	0	-0.001	-0.006	39.715	-0.057	-0.057	0.000	0.000	0.000	0.000
181	B	173	GLY	0	0.007	0.005	37.632	-0.016	-0.016	0.000	0.000	0.000	0.000
182	B	174	LEU	0	-0.040	-0.004	35.098	0.248	0.248	0.000	0.000	0.000	0.000
183	B	175	TYR	0	0.036	0.007	30.893	-0.136	-0.136	0.000	0.000	0.000	0.000
184	B	176	SER	0	-0.011	-0.017	32.684	-0.206	-0.206	0.000	0.000	0.000	0.000
185	B	177	LEU	0	-0.011	0.013	26.308	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	178	SER	0	0.038	0.014	30.585	-0.244	-0.244	0.000	0.000	0.000	0.000
187	B	179	SER	0	0.000	0.008	25.536	0.315	0.315	0.000	0.000	0.000	0.000
188	B	180	VAL	0	0.034	0.012	28.251	-0.339	-0.339	0.000	0.000	0.000	0.000
189	B	181	VAL	0	0.007	0.004	26.661	0.531	0.531	0.000	0.000	0.000	0.000
190	B	182	THR	0	-0.019	0.000	28.817	-0.326	-0.326	0.000	0.000	0.000	0.000
191	B	183	VAL	0	0.004	0.000	29.651	0.385	0.385	0.000	0.000	0.000	0.000
192	B	184	PRO	0	0.039	0.025	31.884	-0.280	-0.280	0.000	0.000	0.000	0.000
193	B	185	SER	0	0.092	0.014	34.824	0.095	0.095	0.000	0.000	0.000	0.000
194	B	186	SER	0	-0.062	-0.025	37.344	-0.074	-0.074	0.000	0.000	0.000	0.000
195	B	187	SER	0	-0.024	-0.021	34.254	0.101	0.101	0.000	0.000	0.000	0.000
196	B	188	LEU	0	-0.005	0.009	35.842	0.098	0.098	0.000	0.000	0.000	0.000
197	B	189	GLY	0	0.005	0.007	38.007	-0.250	-0.250	0.000	0.000	0.000	0.000
198	B	190	THR	0	-0.041	-0.005	36.646	-0.189	-0.189	0.000	0.000	0.000	0.000
199	B	191	LYS	1	0.947	0.983	28.294	-10.968	-10.968	0.000	0.000	0.000	0.000
200	B	192	THR	0	-0.057	-0.033	32.101	-0.029	-0.029	0.000	0.000	0.000	0.000
201	B	193	TYR	0	0.057	0.021	29.563	0.494	0.494	0.000	0.000	0.000	0.000
202	B	194	THR	0	0.017	0.002	28.641	-0.512	-0.512	0.000	0.000	0.000	0.000
203	B	196	ASN	0	-0.008	-0.029	23.301	0.119	0.119	0.000	0.000	0.000	0.000
204	B	197	VAL	0	0.009	0.002	24.043	0.569	0.569	0.000	0.000	0.000	0.000
205	B	198	ASP	-1	-0.902	-0.960	21.898	13.792	13.792	0.000	0.000	0.000	0.000
206	B	199	HIS	0	0.042	0.028	24.020	0.222	0.222	0.000	0.000	0.000	0.000
207	B	200	LYS	1	0.981	0.974	18.313	-16.421	-16.421	0.000	0.000	0.000	0.000
208	B	201	PRO	0	-0.008	0.011	24.021	-0.258	-0.258	0.000	0.000	0.000	0.000
209	B	202	SER	0	-0.007	-0.004	26.658	-0.410	-0.410	0.000	0.000	0.000	0.000
210	B	203	ASN	0	-0.052	-0.014	26.815	0.003	0.003	0.000	0.000	0.000	0.000
211	B	204	THR	0	-0.005	-0.009	27.772	-0.400	-0.400	0.000	0.000	0.000	0.000
212	B	205	LYS	1	0.940	0.983	22.481	-13.225	-13.225	0.000	0.000	0.000	0.000
213	B	206	VAL	0	-0.027	-0.024	27.189	-0.428	-0.428	0.000	0.000	0.000	0.000
214	B	207	ASP	-1	-0.843	-0.911	26.527	12.445	12.445	0.000	0.000	0.000	0.000
215	B	208	LYS	1	0.929	0.971	29.301	-9.411	-9.411	0.000	0.000	0.000	0.000
216	B	209	ARG	1	0.918	0.945	31.414	-9.063	-9.063	0.000	0.000	0.000	0.000
217	B	210	VAL	0	-0.001	-0.002	32.559	-0.222	-0.222	0.000	0.000	0.000	0.000
218	B	211	GLU	-1	-0.918	-0.958	34.748	8.146	8.146	0.000	0.000	0.000	0.000

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