FMO DATABASE

FMODB ID: NN36Q

Calculation Name: 3P0L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0L

Chain ID: A

ChEMBL ID:

UniProt ID: P49675

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	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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2523815.624271
FMO2-HF: Nuclear repulsion	2438795.84844
FMO2-HF: Total energy	-85019.77583
FMO2-MP2: Total energy	-85262.570962

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:64:SER)

Summations of interaction energy for fragment #1(A:64: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.
-2.108	0.149	0.013	-1.311	-0.96	0.004

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015

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	66	THR	0	-0.033	-0.024	3.501	-3.215	-0.958	0.013	-1.311	-0.960	0.004
4	A	67	LEU	0	-0.012	-0.008	6.246	0.512	0.512	0.000	0.000	0.000	0.000
5	A	68	TYR	0	-0.009	-0.007	9.353	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	69	SER	0	0.006	-0.023	13.221	0.095	0.095	0.000	0.000	0.000	0.000
7	A	70	ASP	-1	-0.854	-0.943	16.690	-0.253	-0.253	0.000	0.000	0.000	0.000
8	A	71	GLN	0	-0.006	0.004	19.496	0.020	0.020	0.000	0.000	0.000	0.000
9	A	72	GLU	-1	-0.841	-0.900	15.666	-0.599	-0.599	0.000	0.000	0.000	0.000
10	A	73	LEU	0	0.000	-0.003	14.680	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	74	ALA	0	0.043	0.027	18.338	0.021	0.021	0.000	0.000	0.000	0.000
12	A	75	TYR	0	-0.030	-0.022	20.442	0.010	0.010	0.000	0.000	0.000	0.000
13	A	76	LEU	0	-0.018	-0.025	14.592	0.006	0.006	0.000	0.000	0.000	0.000
14	A	77	GLN	0	-0.082	-0.034	19.326	0.021	0.021	0.000	0.000	0.000	0.000
15	A	78	GLN	0	0.089	0.054	21.900	0.022	0.022	0.000	0.000	0.000	0.000
16	A	79	GLY	0	0.003	-0.002	21.767	0.016	0.016	0.000	0.000	0.000	0.000
17	A	80	GLU	-1	-0.896	-0.950	19.090	-0.248	-0.248	0.000	0.000	0.000	0.000
18	A	81	GLU	-1	-0.874	-0.928	22.921	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	82	ALA	0	-0.027	-0.008	26.194	0.017	0.017	0.000	0.000	0.000	0.000
20	A	83	MET	0	-0.007	-0.010	22.733	0.010	0.010	0.000	0.000	0.000	0.000
21	A	84	GLN	0	-0.007	-0.007	23.176	0.028	0.028	0.000	0.000	0.000	0.000
22	A	85	LYS	1	0.862	0.918	27.486	0.091	0.091	0.000	0.000	0.000	0.000
23	A	86	ALA	0	-0.015	0.000	29.479	0.010	0.010	0.000	0.000	0.000	0.000
24	A	87	LEU	0	0.013	-0.015	25.893	0.009	0.009	0.000	0.000	0.000	0.000
25	A	88	GLY	0	0.019	0.018	30.344	0.010	0.010	0.000	0.000	0.000	0.000
26	A	89	ILE	0	-0.048	-0.031	32.826	0.008	0.008	0.000	0.000	0.000	0.000
27	A	90	LEU	0	-0.057	-0.025	31.397	0.005	0.005	0.000	0.000	0.000	0.000
28	A	91	SER	0	0.010	-0.001	33.048	0.006	0.006	0.000	0.000	0.000	0.000
29	A	92	ASN	0	-0.059	-0.010	35.068	0.007	0.007	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.072	0.015	38.330	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	94	GLU	-1	-0.906	-0.948	40.163	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	95	GLY	0	0.034	0.017	43.765	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	96	TRP	0	-0.039	-0.014	38.121	0.000	0.000	0.000	0.000	0.000	0.000
34	A	97	LYN	0	0.009	0.016	44.566	0.002	0.002	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.857	0.904	46.045	0.040	0.040	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.835	-0.893	45.946	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	100	SER	0	-0.003	-0.010	46.546	0.001	0.001	0.000	0.000	0.000	0.000
38	A	101	GLN	0	-0.020	-0.018	47.380	0.000	0.000	0.000	0.000	0.000	0.000
39	A	102	GLN	0	0.016	0.018	45.873	0.001	0.001	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.834	-0.916	48.602	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	104	ASN	0	-0.053	-0.025	45.031	0.002	0.002	0.000	0.000	0.000	0.000
42	A	105	GLY	0	0.043	0.033	45.413	0.000	0.000	0.000	0.000	0.000	0.000
43	A	106	ASP	-1	-0.799	-0.869	42.469	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.820	0.894	42.995	0.052	0.052	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.018	0.024	42.313	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	109	MET	0	-0.002	0.002	42.168	0.005	0.005	0.000	0.000	0.000	0.000
47	A	110	SER	0	0.024	-0.007	42.833	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	111	LYS	1	0.813	0.903	41.080	0.054	0.054	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.016	0.000	42.504	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	113	VAL	0	0.016	0.020	37.447	0.003	0.003	0.000	0.000	0.000	0.000
51	A	114	PRO	0	0.016	-0.006	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	115	ASP	-1	-0.812	-0.892	36.986	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.046	-0.016	36.032	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	117	GLY	0	0.042	0.026	39.177	0.000	0.000	0.000	0.000	0.000	0.000
55	A	118	LYS	1	0.705	0.845	41.695	0.060	0.060	0.000	0.000	0.000	0.000
56	A	119	VAL	0	-0.006	0.014	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	120	PHE	0	-0.004	-0.004	39.333	0.006	0.006	0.000	0.000	0.000	0.000
58	A	121	ARG	1	0.836	0.902	37.118	0.059	0.059	0.000	0.000	0.000	0.000
59	A	122	LEU	0	0.038	0.036	37.714	0.005	0.005	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.832	-0.881	37.840	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	124	VAL	0	0.049	0.024	37.529	0.004	0.004	0.000	0.000	0.000	0.000
62	A	125	VAL	0	-0.025	-0.008	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	126	VAL	0	0.051	0.023	35.530	0.002	0.002	0.000	0.000	0.000	0.000
64	A	127	ASP	-1	-0.864	-0.922	37.065	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	128	GLN	0	0.016	-0.001	34.262	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	129	PRO	0	0.039	0.024	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	130	MET	0	0.004	0.016	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	131	GLU	-1	-0.826	-0.936	23.806	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	132	ARG	1	0.817	0.917	26.642	0.083	0.083	0.000	0.000	0.000	0.000
70	A	133	LEU	0	0.001	-0.003	29.502	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	134	TYR	0	-0.028	-0.023	20.114	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.810	-0.904	24.919	-0.147	-0.147	0.000	0.000	0.000	0.000
73	A	136	GLU	-1	-0.814	-0.894	25.897	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.039	-0.017	28.091	0.001	0.001	0.000	0.000	0.000	0.000
75	A	138	VAL	0	-0.052	-0.044	22.953	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	139	GLU	-1	-0.993	-0.979	20.899	-0.254	-0.254	0.000	0.000	0.000	0.000
77	A	140	ARG	1	0.785	0.856	23.204	0.128	0.128	0.000	0.000	0.000	0.000
78	A	141	MET	0	-0.011	0.012	25.335	0.010	0.010	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.789	-0.879	25.873	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	143	ALA	0	0.005	0.015	28.709	0.009	0.009	0.000	0.000	0.000	0.000
81	A	144	MET	0	-0.016	-0.014	30.874	0.012	0.012	0.000	0.000	0.000	0.000
82	A	145	GLY	0	0.017	0.005	32.883	0.008	0.008	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.881	-0.915	33.684	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	147	TRP	0	-0.042	-0.016	32.574	0.011	0.011	0.000	0.000	0.000	0.000
85	A	148	ASN	0	0.007	0.003	35.853	0.012	0.012	0.000	0.000	0.000	0.000
86	A	149	PRO	0	0.043	0.012	38.563	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.051	-0.033	39.579	0.000	0.000	0.000	0.000	0.000	0.000
88	A	151	VAL	0	-0.064	-0.035	34.836	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.962	0.993	37.578	0.103	0.103	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.922	-0.973	32.735	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	154	ILE	0	-0.017	-0.009	28.637	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	155	LYS	1	0.844	0.914	27.888	0.181	0.181	0.000	0.000	0.000	0.000
93	A	156	VAL	0	-0.029	-0.031	21.255	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.048	-0.014	24.361	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	158	GLN	0	0.031	0.012	17.228	0.030	0.030	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.948	0.971	16.660	0.413	0.413	0.000	0.000	0.000	0.000
97	A	160	ILE	0	0.025	0.018	14.645	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	161	GLY	0	0.066	0.042	11.044	0.032	0.032	0.000	0.000	0.000	0.000
99	A	162	LYS	1	0.841	0.901	8.153	1.278	1.278	0.000	0.000	0.000	0.000
100	A	163	ASP	-1	-0.744	-0.839	13.481	-0.375	-0.375	0.000	0.000	0.000	0.000
101	A	164	THR	0	0.006	0.013	16.446	0.062	0.062	0.000	0.000	0.000	0.000
102	A	165	PHE	0	-0.036	-0.033	17.607	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	166	ILE	0	0.021	0.024	20.247	0.031	0.031	0.000	0.000	0.000	0.000
104	A	167	THR	0	-0.018	0.002	23.497	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	168	HIS	0	-0.002	-0.013	26.559	0.003	0.003	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.804	-0.885	30.053	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.010	0.014	32.442	0.008	0.008	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.028	0.002	35.969	0.000	0.000	0.000	0.000	0.000	0.000
109	A	172	ALA	0	-0.005	0.005	38.590	0.001	0.001	0.000	0.000	0.000	0.000
110	A	173	GLU	-1	-0.911	-0.964	41.965	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	174	ALA	0	-0.036	-0.011	44.900	0.001	0.001	0.000	0.000	0.000	0.000
112	A	175	ALA	0	0.002	-0.009	45.928	0.003	0.003	0.000	0.000	0.000	0.000
113	A	176	GLY	0	0.009	0.013	48.402	0.003	0.003	0.000	0.000	0.000	0.000
114	A	177	ASN	0	-0.043	-0.031	49.048	0.000	0.000	0.000	0.000	0.000	0.000
115	A	178	LEU	0	0.017	0.009	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	179	VAL	0	-0.072	-0.027	45.450	0.000	0.000	0.000	0.000	0.000	0.000
117	A	180	GLY	0	0.052	0.022	46.681	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	181	PRO	0	0.029	0.021	42.829	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	182	ARG	1	0.851	0.904	39.936	0.085	0.085	0.000	0.000	0.000	0.000
120	A	183	ASP	-1	-0.749	-0.825	35.495	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	184	PHE	0	-0.009	0.005	32.849	0.005	0.005	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.047	0.025	28.847	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	186	SER	0	-0.034	-0.036	28.465	0.013	0.013	0.000	0.000	0.000	0.000
124	A	187	VAL	0	0.011	0.032	22.401	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	188	ARG	1	0.786	0.860	23.443	0.222	0.222	0.000	0.000	0.000	0.000
126	A	189	CYS	0	-0.002	-0.003	20.081	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.002	0.015	20.162	0.033	0.033	0.000	0.000	0.000	0.000
128	A	191	LYS	1	0.881	0.937	16.671	0.306	0.306	0.000	0.000	0.000	0.000
129	A	192	ARG	1	0.889	0.896	16.052	0.374	0.374	0.000	0.000	0.000	0.000
130	A	193	ARG	1	0.888	0.952	19.173	0.111	0.111	0.000	0.000	0.000	0.000
131	A	194	GLY	0	0.019	0.018	20.654	0.022	0.022	0.000	0.000	0.000	0.000
132	A	195	SER	0	0.016	0.007	21.546	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	196	THR	0	0.001	-0.008	24.294	0.003	0.003	0.000	0.000	0.000	0.000
134	A	197	CYS	0	-0.047	-0.015	23.394	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	198	VAL	0	-0.030	-0.021	23.555	0.017	0.017	0.000	0.000	0.000	0.000
136	A	199	LEU	0	0.014	0.038	23.625	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.011	-0.020	24.649	0.022	0.022	0.000	0.000	0.000	0.000
138	A	201	GLY	0	0.060	0.011	25.427	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	202	MET	0	-0.060	-0.013	27.173	0.020	0.020	0.000	0.000	0.000	0.000
140	A	203	ALA	0	0.009	0.001	28.615	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.016	-0.030	25.835	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	205	ASP	-1	-0.829	-0.906	28.893	-0.150	-0.150	0.000	0.000	0.000	0.000
143	A	206	PHE	0	-0.034	-0.012	22.901	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	207	GLY	0	0.027	0.004	27.702	0.006	0.006	0.000	0.000	0.000	0.000
145	A	208	ASN	0	-0.057	-0.023	25.993	0.019	0.019	0.000	0.000	0.000	0.000
146	A	209	MET	0	-0.062	-0.015	28.895	0.001	0.001	0.000	0.000	0.000	0.000
147	A	210	PRO	0	0.051	0.026	30.946	0.004	0.004	0.000	0.000	0.000	0.000
148	A	211	GLU	-1	-0.896	-0.934	34.341	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	212	GLN	0	0.011	-0.014	34.840	0.002	0.002	0.000	0.000	0.000	0.000
150	A	213	LYS	1	0.921	0.945	39.504	0.088	0.088	0.000	0.000	0.000	0.000
151	A	214	GLY	0	0.016	0.002	43.342	0.002	0.002	0.000	0.000	0.000	0.000
152	A	215	VAL	0	-0.036	0.007	39.215	0.004	0.004	0.000	0.000	0.000	0.000
153	A	216	ILE	0	-0.041	-0.007	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	217	ARG	1	0.806	0.867	33.949	0.136	0.136	0.000	0.000	0.000	0.000
155	A	218	ALA	0	-0.016	0.007	37.693	0.005	0.005	0.000	0.000	0.000	0.000
156	A	219	GLU	-1	-0.783	-0.897	34.985	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	220	HIS	1	0.815	0.904	32.044	0.141	0.141	0.000	0.000	0.000	0.000
158	A	221	GLY	0	0.104	0.060	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	222	PRO	0	-0.012	-0.025	31.038	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.038	-0.004	30.690	0.013	0.013	0.000	0.000	0.000	0.000
161	A	224	CYS	0	-0.074	-0.034	28.429	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.020	0.011	28.962	0.016	0.016	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.024	-0.002	28.452	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	227	LEU	0	0.014	0.008	27.091	0.009	0.009	0.000	0.000	0.000	0.000
165	A	228	HIS	0	0.031	0.000	28.351	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	229	PRO	0	0.043	0.021	29.074	0.004	0.004	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.022	-0.006	32.091	0.004	0.004	0.000	0.000	0.000	0.000
168	A	231	ALA	0	-0.008	-0.022	35.837	0.003	0.003	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.021	0.023	36.909	0.004	0.004	0.000	0.000	0.000	0.000
170	A	233	SER	0	-0.065	-0.041	36.962	0.001	0.001	0.000	0.000	0.000	0.000
171	A	234	PRO	0	0.061	0.018	32.087	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	235	SER	0	-0.018	-0.003	32.937	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	236	LYS	1	0.850	0.937	35.402	0.042	0.042	0.000	0.000	0.000	0.000
174	A	237	THR	0	0.012	-0.004	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	238	LYS	1	0.767	0.878	34.032	0.070	0.070	0.000	0.000	0.000	0.000
176	A	239	LEU	0	0.024	0.014	32.993	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	240	THR	0	-0.047	-0.047	33.233	0.007	0.007	0.000	0.000	0.000	0.000
178	A	241	TRP	0	0.011	-0.003	32.982	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	242	LEU	0	0.000	0.014	33.096	0.007	0.007	0.000	0.000	0.000	0.000
180	A	243	LEU	0	-0.011	-0.003	33.763	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	244	SER	0	0.017	0.007	35.316	0.007	0.007	0.000	0.000	0.000	0.000
182	A	245	ILE	0	-0.020	-0.027	35.822	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	246	ASP	-1	-0.820	-0.886	38.236	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	247	LEU	0	0.008	-0.018	39.867	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	248	LYS	1	0.850	0.925	38.781	0.098	0.098	0.000	0.000	0.000	0.000
186	A	249	GLY	0	0.032	0.004	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	250	TRP	0	-0.006	-0.001	47.036	0.000	0.000	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.016	0.006	46.700	0.003	0.003	0.000	0.000	0.000	0.000
189	A	252	PRO	0	0.021	0.004	50.446	0.000	0.000	0.000	0.000	0.000	0.000
190	A	253	LYS	1	1.012	0.995	49.994	0.047	0.047	0.000	0.000	0.000	0.000
191	A	254	SER	0	-0.017	-0.001	50.176	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	255	ILE	0	0.087	0.031	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	256	ILE	0	0.039	0.027	45.122	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	257	ASN	0	0.002	-0.008	46.043	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	258	GLN	0	0.029	0.023	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	259	VAL	0	0.020	0.012	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	260	LEU	0	0.027	0.020	40.620	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	261	SER	0	-0.002	-0.024	42.455	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	262	GLN	0	-0.046	-0.037	44.093	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	263	THR	0	0.023	0.017	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	264	GLN	0	-0.065	-0.036	37.263	0.000	0.000	0.000	0.000	0.000	0.000
202	A	265	VAL	0	-0.005	-0.013	40.176	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	266	ASP	-1	-0.836	-0.885	42.463	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	267	PHE	0	0.018	0.001	33.200	0.000	0.000	0.000	0.000	0.000	0.000
205	A	268	ALA	0	0.009	0.007	38.238	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	269	ASN	0	-0.006	-0.008	39.320	0.002	0.002	0.000	0.000	0.000	0.000
207	A	270	HIS	0	0.001	0.001	39.292	0.002	0.002	0.000	0.000	0.000	0.000
208	A	271	LEU	0	0.048	0.026	33.294	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	272	ARG	1	0.765	0.833	37.081	0.063	0.063	0.000	0.000	0.000	0.000
210	A	273	LYS	1	0.805	0.906	39.373	0.080	0.080	0.000	0.000	0.000	0.000
211	A	274	ARG	1	0.797	0.898	33.637	0.108	0.108	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.039	-0.019	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	276	GLU	-1	-0.831	-0.887	36.287	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)