FMO DATABASE

FMODB ID: 6NM9Z

Calculation Name: 2R9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R9Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q61247

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	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	365
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6114919.308378
FMO2-HF: Nuclear repulsion	5970913.454624
FMO2-HF: Total energy	-144005.853754
FMO2-MP2: Total energy	-144428.688409

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:46:VAL)

Summations of interaction energy for fragment #1(A:46:VAL)

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.
-6.162	-1.458	0.808	-2.435	-3.077	-0.009

Interaction energy analysis for fragmet #1(A:46:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.005

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	48	THR	0	-0.035	-0.035	2.876	-2.396	0.715	0.296	-1.708	-1.699	-0.003
4	A	49	ALA	0	0.009	-0.009	5.252	0.333	0.385	-0.001	-0.001	-0.050	0.000
5	A	50	GLU	-1	-0.895	-0.957	7.520	-0.607	-0.607	0.000	0.000	0.000	0.000
6	A	51	GLU	-1	-0.824	-0.901	6.829	-3.166	-3.166	0.000	0.000	0.000	0.000
7	A	52	THR	0	0.001	-0.006	6.055	0.346	0.346	0.000	0.000	0.000	0.000
8	A	53	ARG	1	0.886	0.973	8.847	0.642	0.642	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.858	0.924	11.696	0.652	0.652	0.000	0.000	0.000	0.000
10	A	55	LEU	0	0.046	0.020	9.233	0.111	0.111	0.000	0.000	0.000	0.000
11	A	56	ALA	0	0.014	0.014	12.463	0.112	0.112	0.000	0.000	0.000	0.000
12	A	57	GLN	0	-0.018	-0.025	14.438	0.042	0.042	0.000	0.000	0.000	0.000
13	A	58	ALA	0	-0.027	-0.007	15.442	0.043	0.043	0.000	0.000	0.000	0.000
14	A	59	MET	0	0.013	-0.002	14.578	0.066	0.066	0.000	0.000	0.000	0.000
15	A	60	MET	0	0.019	0.044	17.286	0.050	0.050	0.000	0.000	0.000	0.000
16	A	61	ALA	0	-0.002	0.006	20.088	0.027	0.027	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.037	0.013	19.832	0.021	0.021	0.000	0.000	0.000	0.000
18	A	63	THR	0	-0.013	-0.032	20.118	0.032	0.032	0.000	0.000	0.000	0.000
19	A	64	THR	0	-0.023	-0.013	22.694	0.021	0.021	0.000	0.000	0.000	0.000
20	A	65	ASP	-1	-0.854	-0.899	25.021	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.040	-0.026	24.071	0.013	0.013	0.000	0.000	0.000	0.000
22	A	67	PHE	0	-0.001	-0.015	26.465	0.012	0.012	0.000	0.000	0.000	0.000
23	A	68	SER	0	0.023	0.005	28.202	0.009	0.009	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.014	0.003	30.108	0.006	0.006	0.000	0.000	0.000	0.000
25	A	70	VAL	0	-0.012	0.006	29.212	0.006	0.006	0.000	0.000	0.000	0.000
26	A	71	ALA	0	-0.015	-0.014	32.174	0.006	0.006	0.000	0.000	0.000	0.000
27	A	72	GLN	0	-0.056	-0.021	34.022	0.001	0.001	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.069	-0.039	34.792	0.001	0.001	0.000	0.000	0.000	0.000
29	A	74	SER	0	-0.074	-0.030	35.260	0.006	0.006	0.000	0.000	0.000	0.000
30	A	75	THR	0	0.046	0.009	37.298	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	76	SER	0	-0.062	-0.026	36.310	0.001	0.001	0.000	0.000	0.000	0.000
32	A	77	SER	0	-0.009	-0.007	38.394	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	78	ASN	0	-0.002	-0.010	34.821	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	79	LEU	0	0.003	0.014	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	80	VAL	0	-0.032	-0.014	27.389	0.001	0.001	0.000	0.000	0.000	0.000
36	A	81	LEU	0	0.047	0.024	25.626	0.003	0.003	0.000	0.000	0.000	0.000
37	A	82	SER	0	0.031	0.021	20.360	0.002	0.002	0.000	0.000	0.000	0.000
38	A	83	PRO	0	0.023	0.001	21.166	0.006	0.006	0.000	0.000	0.000	0.000
39	A	84	LEU	0	0.061	0.041	13.840	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	85	SER	0	-0.021	-0.031	17.285	0.012	0.012	0.000	0.000	0.000	0.000
41	A	86	VAL	0	0.003	0.005	19.098	0.006	0.006	0.000	0.000	0.000	0.000
42	A	87	ALA	0	0.013	0.004	16.768	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	88	LEU	0	0.010	0.001	13.882	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	89	ALA	0	-0.001	0.034	16.040	0.010	0.010	0.000	0.000	0.000	0.000
45	A	90	LEU	0	0.008	-0.010	19.115	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	91	SER	0	-0.057	-0.053	13.811	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	92	HIS	0	0.052	0.022	15.702	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	93	LEU	0	-0.029	-0.020	17.528	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	94	ALA	0	-0.016	-0.014	15.921	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	95	LEU	0	-0.003	0.002	13.410	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	96	GLY	0	-0.021	-0.009	16.205	0.004	0.004	0.000	0.000	0.000	0.000
52	A	97	ALA	0	-0.049	-0.004	19.331	0.004	0.004	0.000	0.000	0.000	0.000
53	A	98	GLN	0	-0.020	-0.017	20.170	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	99	ASN	0	0.017	0.002	22.521	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	100	GLN	0	0.034	0.008	23.461	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	101	THR	0	0.033	0.032	23.253	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	102	LEU	0	0.001	0.013	17.052	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	103	HIS	0	-0.016	-0.012	20.349	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.045	-0.032	21.965	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	105	LEU	0	0.048	0.015	19.349	0.001	0.001	0.000	0.000	0.000	0.000
61	A	106	HIS	0	-0.011	-0.005	14.299	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.878	0.945	18.952	0.144	0.144	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.006	0.003	22.166	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	109	LEU	0	-0.029	-0.006	16.941	0.011	0.011	0.000	0.000	0.000	0.000
65	A	110	HIS	0	-0.020	-0.020	18.270	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	111	MET	0	-0.021	0.000	13.606	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	112	ASN	0	-0.027	-0.024	14.621	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	113	THR	0	0.022	-0.006	14.896	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	114	GLY	0	-0.023	0.007	14.565	0.030	0.030	0.000	0.000	0.000	0.000
70	A	115	SER	0	-0.006	0.001	9.726	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	116	CYM	-1	-0.765	-0.823	8.721	-0.358	-0.358	0.000	0.000	0.000	0.000
72	A	117	LEU	0	0.011	-0.006	9.462	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	118	PRO	0	0.027	0.008	11.033	0.033	0.033	0.000	0.000	0.000	0.000
74	A	119	HIS	0	-0.077	-0.095	5.831	0.278	0.278	0.000	0.000	0.000	0.000
75	A	120	LEU	0	-0.040	-0.017	6.310	0.212	0.212	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.011	-0.012	7.659	0.229	0.229	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.061	-0.036	8.983	0.212	0.212	0.000	0.000	0.000	0.000
78	A	123	HIS	0	0.016	0.001	3.051	-2.668	-1.127	0.513	-0.726	-1.328	-0.006
79	A	124	PHE	0	0.037	0.006	6.715	0.242	0.242	0.000	0.000	0.000	0.000
80	A	125	TYR	0	0.016	-0.004	8.259	0.052	0.052	0.000	0.000	0.000	0.000
81	A	126	GLN	0	-0.036	-0.024	8.762	0.282	0.282	0.000	0.000	0.000	0.000
82	A	127	ASN	0	-0.111	-0.061	5.810	0.020	0.020	0.000	0.000	0.000	0.000
83	A	128	LEU	0	0.002	0.015	9.228	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.023	0.005	12.455	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	130	PRO	0	-0.004	-0.003	14.384	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	131	GLY	0	0.008	-0.011	17.528	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	132	THR	0	-0.050	-0.021	19.632	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.030	0.015	17.269	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	134	ARG	1	0.830	0.929	19.258	-0.206	-0.206	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.027	0.012	16.776	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.024	0.027	20.273	0.028	0.028	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.012	-0.004	18.655	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	138	ARG	1	0.830	0.929	20.188	-0.157	-0.157	0.000	0.000	0.000	0.000
94	A	139	ILE	0	0.032	0.026	20.565	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	140	TYR	0	0.007	-0.011	23.907	0.014	0.014	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.018	-0.004	26.344	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	142	GLN	0	0.005	0.022	29.409	0.004	0.004	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.893	0.941	32.493	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.049	-0.026	34.447	0.003	0.003	0.000	0.000	0.000	0.000
100	A	145	PHE	0	0.012	0.019	30.393	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	146	PRO	0	-0.051	-0.022	30.314	0.011	0.011	0.000	0.000	0.000	0.000
102	A	147	ILE	0	0.003	-0.006	23.838	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	148	LYS	1	0.818	0.900	23.231	0.025	0.025	0.000	0.000	0.000	0.000
104	A	149	ASP	-1	-0.876	-0.946	22.717	0.088	0.088	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.883	-0.949	17.757	0.064	0.064	0.000	0.000	0.000	0.000
106	A	151	PHE	0	0.045	0.016	18.008	0.024	0.024	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.058	-0.027	18.637	0.026	0.026	0.000	0.000	0.000	0.000
108	A	153	GLU	-1	-0.932	-0.963	17.241	0.219	0.219	0.000	0.000	0.000	0.000
109	A	154	GLN	0	-0.021	-0.009	12.496	0.087	0.087	0.000	0.000	0.000	0.000
110	A	155	SER	0	-0.009	-0.018	13.958	0.047	0.047	0.000	0.000	0.000	0.000
111	A	156	GLU	-1	-0.885	-0.927	15.731	0.385	0.385	0.000	0.000	0.000	0.000
112	A	157	ARG	1	0.911	0.967	7.468	-0.742	-0.742	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.026	-0.009	8.595	0.191	0.191	0.000	0.000	0.000	0.000
114	A	159	PHE	0	0.016	0.004	11.510	0.040	0.040	0.000	0.000	0.000	0.000
115	A	160	GLY	0	0.003	0.029	14.646	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.002	-0.002	16.399	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	162	LYS	1	0.880	0.936	18.934	-0.254	-0.254	0.000	0.000	0.000	0.000
118	A	163	PRO	0	0.005	0.011	20.618	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	164	VAL	0	-0.016	0.002	23.391	0.002	0.002	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.894	0.954	27.070	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	166	LEU	0	-0.004	-0.009	30.264	0.005	0.005	0.000	0.000	0.000	0.000
122	A	167	THR	0	-0.097	-0.074	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	168	GLY	0	0.015	0.017	36.399	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.792	0.893	38.496	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.011	0.004	39.036	0.002	0.002	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.870	-0.946	39.108	0.048	0.048	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.819	-0.900	38.266	0.063	0.063	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.758	-0.885	34.659	0.074	0.074	0.000	0.000	0.000	0.000
129	A	174	LEU	0	0.004	0.006	34.080	0.007	0.007	0.000	0.000	0.000	0.000
130	A	175	ALA	0	-0.003	0.005	34.702	0.005	0.005	0.000	0.000	0.000	0.000
131	A	176	ASN	0	-0.012	-0.010	32.296	0.010	0.010	0.000	0.000	0.000	0.000
132	A	177	ILE	0	-0.016	0.003	29.424	0.012	0.012	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.014	0.000	29.809	0.012	0.012	0.000	0.000	0.000	0.000
134	A	179	GLN	0	0.005	0.022	31.189	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	TRP	0	0.051	0.015	21.679	0.003	0.003	0.000	0.000	0.000	0.000
136	A	181	VAL	0	-0.010	-0.014	26.381	0.017	0.017	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.893	0.975	27.224	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	183	GLU	-1	-0.953	-0.990	26.988	0.185	0.185	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.033	-0.008	22.425	0.018	0.018	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.059	-0.054	22.642	0.016	0.016	0.000	0.000	0.000	0.000
141	A	186	GLU	-1	-0.916	-0.953	23.272	0.287	0.287	0.000	0.000	0.000	0.000
142	A	187	GLY	0	-0.042	-0.022	26.650	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	188	LYS	1	0.864	0.941	26.983	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	189	ILE	0	-0.022	-0.010	26.333	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.891	-0.941	29.856	0.109	0.109	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.958	-0.979	33.073	0.073	0.073	0.000	0.000	0.000	0.000
147	A	192	PHE	0	-0.025	-0.006	28.030	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	193	LEU	0	-0.018	-0.009	31.707	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	194	SER	0	0.000	0.017	34.503	0.003	0.003	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.929	-0.990	36.698	0.023	0.023	0.000	0.000	0.000	0.000
151	A	196	LEU	0	-0.006	-0.013	34.011	0.002	0.002	0.000	0.000	0.000	0.000
152	A	197	PRO	0	0.063	0.038	36.318	0.000	0.000	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.868	-0.953	37.666	0.038	0.038	0.000	0.000	0.000	0.000
154	A	199	SER	0	-0.092	-0.031	38.726	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	200	THR	0	-0.008	-0.008	32.800	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	201	VAL	0	-0.030	-0.007	31.347	0.002	0.002	0.000	0.000	0.000	0.000
157	A	202	LEU	0	0.022	0.008	24.881	0.007	0.007	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.030	0.023	28.558	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	204	LEU	0	-0.025	-0.010	21.290	0.011	0.011	0.000	0.000	0.000	0.000
160	A	205	LEU	0	0.008	0.002	24.888	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	206	ASN	0	0.025	0.021	20.673	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	207	ALA	0	0.031	0.034	23.792	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	208	ILE	0	-0.029	-0.007	19.439	0.024	0.024	0.000	0.000	0.000	0.000
164	A	209	HIS	0	0.037	0.004	23.192	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	210	PHE	0	-0.030	-0.016	20.537	0.024	0.024	0.000	0.000	0.000	0.000
166	A	211	HIS	0	-0.005	-0.023	24.232	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	212	GLY	0	0.032	0.029	23.696	0.019	0.019	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.043	-0.015	23.689	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	214	TRP	0	-0.017	-0.016	24.243	0.006	0.006	0.000	0.000	0.000	0.000
170	A	215	ARG	1	0.961	0.969	21.325	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	216	THR	0	0.029	0.009	25.446	0.001	0.001	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.921	0.992	29.257	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	218	PHE	0	0.021	0.015	31.333	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	219	ASP	-1	-0.912	-0.970	34.538	0.061	0.061	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.027	0.004	36.502	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.046	-0.015	38.880	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	222	LEU	0	-0.084	-0.046	40.326	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	223	THR	0	-0.041	-0.021	38.704	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	GLN	0	-0.027	0.000	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	225	LYS	1	0.886	0.954	43.589	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	226	ASP	-1	-0.842	-0.910	43.963	0.018	0.018	0.000	0.000	0.000	0.000
182	A	227	PHE	0	-0.055	-0.036	45.166	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	PHE	0	-0.035	-0.015	38.468	0.000	0.000	0.000	0.000	0.000	0.000
184	A	229	HIS	0	-0.030	-0.029	43.755	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	LEU	0	-0.027	-0.026	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ASP	-1	-0.810	-0.917	44.671	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.908	-0.954	46.974	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.782	0.870	49.795	0.001	0.001	0.000	0.000	0.000	0.000
189	A	234	PHE	0	0.017	0.008	49.518	0.002	0.002	0.000	0.000	0.000	0.000
190	A	235	THR	0	0.002	0.012	47.426	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	VAL	0	0.020	0.014	43.523	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	SER	0	-0.030	-0.018	45.825	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	VAL	0	-0.011	-0.015	40.568	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	ASP	-1	-0.886	-0.940	39.869	0.042	0.042	0.000	0.000	0.000	0.000
195	A	240	MET	0	-0.016	-0.006	39.298	0.002	0.002	0.000	0.000	0.000	0.000
196	A	241	MET	0	-0.001	0.013	32.531	0.004	0.004	0.000	0.000	0.000	0.000
197	A	242	HIS	0	-0.020	-0.025	38.018	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.026	0.017	36.025	0.004	0.004	0.000	0.000	0.000	0.000
199	A	244	VAL	0	0.007	-0.003	38.096	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	245	SER	0	-0.033	-0.058	37.406	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.008	0.005	29.803	0.001	0.001	0.000	0.000	0.000	0.000
202	A	247	PRO	0	0.022	0.025	30.043	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	248	LEU	0	0.002	-0.005	30.148	0.003	0.003	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.910	0.958	24.894	0.006	0.006	0.000	0.000	0.000	0.000
205	A	250	TRP	0	-0.024	-0.031	29.649	0.002	0.002	0.000	0.000	0.000	0.000
206	A	251	PHE	0	-0.054	-0.023	27.983	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	LEU	0	0.002	-0.002	33.560	0.003	0.003	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.010	0.000	31.114	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	254	GLU	-1	-0.968	-1.003	35.269	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	255	GLN	0	0.041	0.017	38.933	0.001	0.001	0.000	0.000	0.000	0.000
211	A	256	PRO	0	-0.006	0.006	35.486	0.002	0.002	0.000	0.000	0.000	0.000
212	A	257	GLU	-1	-0.905	-0.932	38.578	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	258	ILE	0	-0.005	-0.006	33.669	0.004	0.004	0.000	0.000	0.000	0.000
214	A	259	GLN	0	-0.003	0.002	35.234	0.000	0.000	0.000	0.000	0.000	0.000
215	A	260	VAL	0	0.029	0.014	28.539	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	ALA	0	-0.020	-0.007	30.416	0.001	0.001	0.000	0.000	0.000	0.000
217	A	262	HIS	0	-0.026	-0.007	23.771	0.008	0.008	0.000	0.000	0.000	0.000
218	A	263	PHE	0	-0.013	-0.013	26.519	0.002	0.002	0.000	0.000	0.000	0.000
219	A	264	PRO	0	0.029	0.019	22.705	0.007	0.007	0.000	0.000	0.000	0.000
220	A	265	PHE	0	0.026	-0.003	21.142	0.007	0.007	0.000	0.000	0.000	0.000
221	A	266	LYS	1	0.902	0.951	20.771	-0.169	-0.169	0.000	0.000	0.000	0.000
222	A	267	ASN	0	-0.015	-0.020	16.532	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	268	ASN	0	-0.012	0.005	13.951	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	269	MET	0	0.038	0.039	16.027	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	270	SER	0	0.028	0.007	18.640	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	271	PHE	0	-0.022	-0.009	21.899	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	272	VAL	0	0.011	0.001	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	273	VAL	0	-0.025	-0.005	26.459	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	274	VAL	0	0.037	0.003	28.889	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.014	0.001	31.683	0.003	0.003	0.000	0.000	0.000	0.000
231	A	276	PRO	0	0.028	0.025	35.443	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	277	THR	0	-0.146	-0.078	37.981	0.005	0.005	0.000	0.000	0.000	0.000
233	A	278	TYR	0	0.034	0.026	39.596	0.002	0.002	0.000	0.000	0.000	0.000
234	A	279	PHE	0	-0.002	-0.003	41.732	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.906	-0.960	42.524	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	281	TRP	0	-0.004	0.023	35.365	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	282	ASN	0	-0.038	-0.027	37.816	0.000	0.000	0.000	0.000	0.000	0.000
238	A	283	VAL	0	0.064	0.010	31.463	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	284	SER	0	0.018	0.003	32.949	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.884	-0.946	33.740	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	286	VAL	0	0.020	0.013	32.152	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.024	-0.019	27.893	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	288	ALA	0	-0.027	-0.004	30.076	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	289	ASN	0	-0.054	-0.031	32.396	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	290	LEU	0	-0.057	-0.011	27.650	0.002	0.002	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.001	-0.001	26.710	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.014	-0.021	17.436	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.882	-0.923	22.511	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.043	-0.015	24.129	0.017	0.017	0.000	0.000	0.000	0.000
250	A	295	LEU	0	0.031	-0.015	22.195	0.014	0.014	0.000	0.000	0.000	0.000
251	A	296	TYR	0	-0.083	-0.036	14.333	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	297	HIS	0	-0.055	-0.030	15.882	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	298	PRO	0	0.069	0.049	21.165	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.002	-0.016	24.969	0.011	0.011	0.000	0.000	0.000	0.000
255	A	300	LEU	0	-0.036	0.000	25.999	0.006	0.006	0.000	0.000	0.000	0.000
256	A	301	GLN	0	-0.003	-0.003	28.172	0.009	0.009	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.933	-0.962	27.193	0.025	0.025	0.000	0.000	0.000	0.000
258	A	303	ARG	1	0.961	0.971	30.596	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	PRO	0	-0.018	0.001	34.289	0.002	0.002	0.000	0.000	0.000	0.000
260	A	305	THR	0	-0.030	-0.009	35.406	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	306	LYS	1	0.922	0.981	37.253	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	307	VAL	0	-0.002	0.000	34.360	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	308	TRP	0	0.038	0.019	37.644	0.002	0.002	0.000	0.000	0.000	0.000
264	A	309	LEU	0	0.032	0.012	31.266	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	310	PRO	0	0.023	0.017	35.613	0.004	0.004	0.000	0.000	0.000	0.000
266	A	311	LYS	1	0.922	0.967	34.751	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	312	LEU	0	-0.032	-0.022	31.760	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	313	HIS	0	0.020	0.018	32.926	0.003	0.003	0.000	0.000	0.000	0.000
269	A	314	LEU	0	-0.016	0.002	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	315	GLN	0	0.070	0.030	31.002	0.013	0.013	0.000	0.000	0.000	0.000
271	A	316	GLN	0	0.023	0.012	30.712	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	317	GLN	0	-0.025	-0.018	30.203	0.003	0.003	0.000	0.000	0.000	0.000
273	A	318	LEU	0	-0.031	-0.009	29.679	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	319	ASP	-1	-0.747	-0.880	30.379	0.011	0.011	0.000	0.000	0.000	0.000
275	A	320	LEU	0	-0.037	-0.037	25.901	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	321	VAL	0	0.008	0.027	29.613	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	322	ALA	0	0.018	0.005	31.233	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	323	THR	0	0.020	0.000	29.034	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	324	LEU	0	0.030	0.000	24.934	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.028	-0.024	28.475	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	326	GLN	0	-0.014	-0.006	31.227	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	327	LEU	0	-0.014	-0.002	25.878	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	328	GLY	0	-0.055	-0.014	27.919	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	329	LEU	0	-0.001	-0.012	23.598	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	330	GLN	0	0.082	0.028	27.867	0.008	0.008	0.000	0.000	0.000	0.000
286	A	331	GLU	-1	-0.836	-0.918	27.753	-0.094	-0.094	0.000	0.000	0.000	0.000
287	A	332	LEU	0	0.032	0.007	24.424	0.005	0.005	0.000	0.000	0.000	0.000
288	A	333	PHE	0	-0.010	0.001	28.072	0.009	0.009	0.000	0.000	0.000	0.000
289	A	334	GLN	0	-0.094	-0.046	31.775	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	335	GLY	0	-0.036	-0.020	32.141	0.005	0.005	0.000	0.000	0.000	0.000
291	A	336	PRO	0	-0.037	0.020	26.853	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	337	ASP	-1	-0.790	-0.862	26.161	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	338	LEU	0	0.015	-0.017	23.024	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.882	0.901	24.927	0.094	0.094	0.000	0.000	0.000	0.000
295	A	340	GLY	0	-0.023	0.006	21.169	0.005	0.005	0.000	0.000	0.000	0.000
296	A	341	ILE	0	-0.012	0.008	21.724	0.018	0.018	0.000	0.000	0.000	0.000
297	A	342	SER	0	-0.011	-0.029	23.501	0.013	0.013	0.000	0.000	0.000	0.000
298	A	343	GLU	-1	-0.900	-0.936	27.125	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	344	GLN	0	0.017	0.003	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	ASN	0	-0.002	-0.019	31.286	0.003	0.003	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.057	-0.007	26.495	0.003	0.003	0.000	0.000	0.000	0.000
302	A	347	VAL	0	0.040	0.021	30.226	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	348	VAL	0	-0.025	-0.010	26.194	0.009	0.009	0.000	0.000	0.000	0.000
304	A	349	SER	0	-0.025	-0.014	29.246	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	350	SER	0	0.015	0.005	30.239	0.001	0.001	0.000	0.000	0.000	0.000
306	A	351	VAL	0	-0.004	0.000	25.185	0.004	0.004	0.000	0.000	0.000	0.000
307	A	352	GLN	0	0.000	0.023	27.794	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	353	HIS	0	0.016	-0.012	23.463	0.003	0.003	0.000	0.000	0.000	0.000
309	A	354	GLN	0	0.016	0.004	26.529	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	355	SER	0	-0.027	-0.008	25.512	0.014	0.014	0.000	0.000	0.000	0.000
311	A	356	THR	0	-0.001	-0.019	26.597	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	357	MET	0	-0.062	-0.023	26.098	0.009	0.009	0.000	0.000	0.000	0.000
313	A	358	GLU	-1	-0.920	-0.953	28.173	0.085	0.085	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.046	-0.020	28.274	0.007	0.007	0.000	0.000	0.000	0.000
315	A	360	SER	0	0.009	-0.004	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	361	GLU	-1	-0.728	-0.885	31.456	0.067	0.067	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.034	-0.001	29.674	0.001	0.001	0.000	0.000	0.000	0.000
318	A	363	GLY	0	0.064	-0.002	27.711	0.000	0.000	0.000	0.000	0.000	0.000
319	A	364	VAL	0	-0.095	-0.026	25.134	0.002	0.002	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.955	-0.972	27.078	0.086	0.086	0.000	0.000	0.000	0.000
321	A	366	ALA	0	-0.028	-0.020	29.682	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	367	ALA	0	0.018	0.011	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	MET	0	0.001	-0.013	44.219	0.000	0.000	0.000	0.000	0.000	0.000
324	A	378	SER	0	-0.027	-0.019	45.231	0.002	0.002	0.000	0.000	0.000	0.000
325	A	379	LEU	0	-0.018	0.011	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	380	SER	0	0.003	-0.002	40.010	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	381	SER	0	-0.018	-0.017	40.441	0.003	0.003	0.000	0.000	0.000	0.000
328	A	382	PHE	0	0.012	0.017	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	383	THR	0	0.018	-0.009	38.218	0.005	0.005	0.000	0.000	0.000	0.000
330	A	384	VAL	0	-0.005	0.004	34.383	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	385	ASN	0	0.017	-0.014	37.762	0.002	0.002	0.000	0.000	0.000	0.000
332	A	386	ARG	1	1.013	1.023	39.631	0.007	0.007	0.000	0.000	0.000	0.000
333	A	387	PRO	0	0.022	0.011	38.621	0.002	0.002	0.000	0.000	0.000	0.000
334	A	388	PHE	0	-0.072	-0.036	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	389	LEU	0	0.037	0.038	29.291	0.003	0.003	0.000	0.000	0.000	0.000
336	A	390	PHE	0	-0.015	-0.013	26.670	0.002	0.002	0.000	0.000	0.000	0.000
337	A	391	PHE	0	0.045	0.015	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.012	-0.001	20.516	0.006	0.006	0.000	0.000	0.000	0.000
339	A	393	MET	0	-0.021	0.002	18.404	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.778	-0.887	12.437	0.093	0.093	0.000	0.000	0.000	0.000
341	A	395	ASP	-1	-0.846	-0.935	15.485	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	396	THR	0	-0.013	-0.007	9.507	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	397	ILE	0	-0.103	-0.053	8.757	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	398	GLY	0	0.012	0.008	12.105	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	399	VAL	0	-0.012	-0.008	12.369	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.009	0.005	15.484	0.043	0.043	0.000	0.000	0.000	0.000
347	A	401	LEU	0	-0.025	-0.023	15.288	0.002	0.002	0.000	0.000	0.000	0.000
348	A	402	PHE	0	0.006	-0.006	18.958	0.011	0.011	0.000	0.000	0.000	0.000
349	A	403	VAL	0	-0.010	0.002	22.729	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	404	GLY	0	0.042	0.013	25.663	0.008	0.008	0.000	0.000	0.000	0.000
351	A	405	SER	0	-0.037	-0.012	29.300	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	406	VAL	0	-0.004	-0.005	32.875	0.005	0.005	0.000	0.000	0.000	0.000
353	A	407	ARG	1	0.970	0.988	35.441	0.010	0.010	0.000	0.000	0.000	0.000
354	A	408	ASN	0	0.047	0.008	38.731	0.002	0.002	0.000	0.000	0.000	0.000
355	A	409	PRO	0	0.005	0.022	37.503	0.002	0.002	0.000	0.000	0.000	0.000
356	A	410	ASN	0	-0.045	-0.023	38.749	0.006	0.006	0.000	0.000	0.000	0.000
357	A	411	PRO	0	0.000	-0.003	39.415	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	412	SER	0	0.005	0.006	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	413	ALA	0	-0.063	-0.017	45.034	0.000	0.000	0.000	0.000	0.000	0.000
360	A	414	LEU	0	0.002	-0.010	47.055	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	415	PRO	0	-0.026	-0.006	48.041	0.000	0.000	0.000	0.000	0.000	0.000
362	A	416	GLN	0	-0.023	-0.009	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	417	LEU	0	-0.038	-0.007	52.076	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	418	GLN	0	0.007	0.014	50.893	0.002	0.002	0.000	0.000	0.000	0.000
365	A	419	GLU	-1	-0.951	-0.962	54.538	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:46:VAL)