FMO DATABASE

FMODB ID: Z6J3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6117151.961171
FMO2-HF: Nuclear repulsion	5973144.522478
FMO2-HF: Total energy	-144007.438693
FMO2-MP2: Total energy	-144430.305764

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.
-6.36	-1.465	1.088	-2.699	-3.283	-0.01

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 : -0.016 / q_NPA : -0.006

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	-0.040	-0.041	2.888	-2.419	0.762	0.273	-1.742	-1.712	-0.003
4	A	49	ALA	0	0.019	-0.002	5.295	0.307	0.360	-0.001	-0.001	-0.050	0.000
5	A	50	GLU	-1	-0.885	-0.960	7.531	-0.587	-0.587	0.000	0.000	0.000	0.000
6	A	51	GLU	-1	-0.836	-0.902	6.780	-3.197	-3.197	0.000	0.000	0.000	0.000
7	A	52	THR	0	0.012	0.001	6.127	0.325	0.325	0.000	0.000	0.000	0.000
8	A	53	ARG	1	0.862	0.948	8.834	0.642	0.642	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.848	0.916	11.683	0.649	0.649	0.000	0.000	0.000	0.000
10	A	55	LEU	0	0.038	0.020	9.178	0.107	0.107	0.000	0.000	0.000	0.000
11	A	56	ALA	0	0.025	0.016	12.447	0.111	0.111	0.000	0.000	0.000	0.000
12	A	57	GLN	0	0.006	-0.004	14.420	0.054	0.054	0.000	0.000	0.000	0.000
13	A	58	ALA	0	-0.028	-0.005	15.310	0.044	0.044	0.000	0.000	0.000	0.000
14	A	59	MET	0	0.010	-0.004	14.479	0.067	0.067	0.000	0.000	0.000	0.000
15	A	60	MET	0	0.024	0.036	17.268	0.050	0.050	0.000	0.000	0.000	0.000
16	A	61	ALA	0	-0.001	0.014	20.076	0.028	0.028	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.044	0.017	19.841	0.022	0.022	0.000	0.000	0.000	0.000
18	A	63	THR	0	-0.018	-0.023	20.150	0.032	0.032	0.000	0.000	0.000	0.000
19	A	64	THR	0	-0.029	-0.029	22.676	0.020	0.020	0.000	0.000	0.000	0.000
20	A	65	ASP	-1	-0.860	-0.901	25.041	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.035	-0.023	24.150	0.013	0.013	0.000	0.000	0.000	0.000
22	A	67	PHE	0	0.014	-0.010	26.439	0.012	0.012	0.000	0.000	0.000	0.000
23	A	68	SER	0	-0.013	-0.015	28.182	0.009	0.009	0.000	0.000	0.000	0.000
24	A	69	LEU	0	0.011	0.008	30.214	0.006	0.006	0.000	0.000	0.000	0.000
25	A	70	VAL	0	0.007	0.008	29.413	0.006	0.006	0.000	0.000	0.000	0.000
26	A	71	ALA	0	-0.015	0.000	32.157	0.006	0.006	0.000	0.000	0.000	0.000
27	A	72	GLN	0	-0.045	-0.014	34.002	0.000	0.000	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.071	-0.039	34.840	0.002	0.002	0.000	0.000	0.000	0.000
29	A	74	SER	0	-0.073	-0.048	35.007	0.005	0.005	0.000	0.000	0.000	0.000
30	A	75	THR	0	0.022	0.000	37.274	0.000	0.000	0.000	0.000	0.000	0.000
31	A	76	SER	0	-0.026	-0.002	36.230	0.001	0.001	0.000	0.000	0.000	0.000
32	A	77	SER	0	0.018	0.004	38.376	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	78	ASN	0	-0.036	-0.029	34.746	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.026	-0.004	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	80	VAL	0	-0.025	-0.018	27.391	0.001	0.001	0.000	0.000	0.000	0.000
36	A	81	LEU	0	0.038	0.028	25.767	0.002	0.002	0.000	0.000	0.000	0.000
37	A	82	SER	0	0.033	0.013	20.409	0.002	0.002	0.000	0.000	0.000	0.000
38	A	83	PRO	0	0.030	0.000	21.156	0.006	0.006	0.000	0.000	0.000	0.000
39	A	84	LEU	0	0.051	0.040	13.864	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	85	SER	0	0.000	-0.015	17.256	0.011	0.011	0.000	0.000	0.000	0.000
41	A	86	VAL	0	-0.002	0.002	19.070	0.005	0.005	0.000	0.000	0.000	0.000
42	A	87	ALA	0	0.010	0.006	16.780	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	88	LEU	0	-0.004	-0.003	13.623	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	89	ALA	0	0.010	0.023	16.026	0.009	0.009	0.000	0.000	0.000	0.000
45	A	90	LEU	0	0.010	-0.008	19.101	0.000	0.000	0.000	0.000	0.000	0.000
46	A	91	SER	0	-0.048	-0.037	13.833	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	92	HIS	0	0.031	0.011	15.695	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	93	LEU	0	-0.025	-0.016	17.518	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	94	ALA	0	-0.011	-0.017	15.936	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	95	LEU	0	-0.005	0.002	13.264	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	96	GLY	0	-0.014	-0.007	16.202	0.005	0.005	0.000	0.000	0.000	0.000
52	A	97	ALA	0	-0.049	-0.002	19.332	0.006	0.006	0.000	0.000	0.000	0.000
53	A	98	GLN	0	-0.004	-0.008	20.173	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	99	ASN	0	-0.027	-0.023	22.526	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	100	GLN	0	0.014	-0.012	23.468	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	101	THR	0	0.029	0.020	23.364	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.001	0.013	17.026	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	103	HIS	0	-0.013	-0.011	20.353	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.060	-0.038	21.970	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	105	LEU	0	0.047	0.015	19.432	0.001	0.001	0.000	0.000	0.000	0.000
61	A	106	HIS	0	0.016	0.003	14.138	0.003	0.003	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.849	0.925	18.956	0.143	0.143	0.000	0.000	0.000	0.000
63	A	108	VAL	0	-0.017	-0.007	22.170	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	109	LEU	0	-0.028	-0.002	17.095	0.011	0.011	0.000	0.000	0.000	0.000
65	A	110	HIS	0	-0.023	-0.019	18.241	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	111	MET	0	-0.024	0.004	13.346	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	112	ASN	0	-0.010	-0.015	14.647	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	113	THR	0	0.047	0.005	14.907	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	114	GLY	0	-0.054	-0.011	14.582	0.030	0.030	0.000	0.000	0.000	0.000
70	A	115	SER	0	-0.010	-0.001	10.314	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	116	CYM	-1	-0.798	-0.837	8.711	-0.386	-0.386	0.000	0.000	0.000	0.000
72	A	117	LEU	0	0.028	-0.001	9.464	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	118	PRO	0	0.036	0.012	11.027	0.026	0.026	0.000	0.000	0.000	0.000
74	A	119	HIS	0	-0.027	-0.074	5.838	0.332	0.332	0.000	0.000	0.000	0.000
75	A	120	LEU	0	-0.034	-0.012	6.064	0.172	0.172	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.011	-0.015	7.654	0.215	0.215	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.056	-0.032	8.848	0.205	0.205	0.000	0.000	0.000	0.000
78	A	123	HIS	0	0.018	-0.001	2.974	-3.183	-1.522	0.816	-0.956	-1.521	-0.007
79	A	124	PHE	0	0.024	0.004	6.682	0.246	0.246	0.000	0.000	0.000	0.000
80	A	125	TYR	0	0.012	-0.002	8.242	0.060	0.060	0.000	0.000	0.000	0.000
81	A	126	GLN	0	-0.031	-0.019	8.705	0.310	0.310	0.000	0.000	0.000	0.000
82	A	127	ASN	0	-0.108	-0.065	5.785	0.110	0.110	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.008	0.011	9.230	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.017	0.008	12.373	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	130	PRO	0	-0.010	-0.009	14.302	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	131	GLY	0	0.011	-0.006	17.530	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	132	THR	0	-0.039	-0.012	19.482	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.017	0.002	17.521	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	134	ARG	1	0.817	0.915	19.247	-0.192	-0.192	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.027	0.015	16.634	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.024	0.026	20.247	0.027	0.027	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.007	-0.006	18.626	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	138	ARG	1	0.827	0.930	20.169	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	139	ILE	0	0.040	0.025	21.050	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	140	TYR	0	0.020	-0.007	23.892	0.016	0.016	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.008	-0.006	25.815	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	142	GLN	0	-0.005	-0.005	29.397	0.005	0.005	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.885	0.935	32.482	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.047	-0.026	34.436	0.003	0.003	0.000	0.000	0.000	0.000
100	A	145	PHE	0	0.028	0.024	30.394	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	146	PRO	0	-0.049	-0.017	30.311	0.011	0.011	0.000	0.000	0.000	0.000
102	A	147	ILE	0	0.007	0.007	23.815	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	148	LYS	1	0.806	0.887	23.280	0.029	0.029	0.000	0.000	0.000	0.000
104	A	149	ASP	-1	-0.870	-0.946	22.711	0.081	0.081	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.850	-0.929	17.626	0.058	0.058	0.000	0.000	0.000	0.000
106	A	151	PHE	0	0.042	0.019	18.003	0.021	0.021	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.050	-0.017	18.628	0.023	0.023	0.000	0.000	0.000	0.000
108	A	153	GLU	-1	-0.922	-0.961	17.214	0.222	0.222	0.000	0.000	0.000	0.000
109	A	154	GLN	0	-0.047	-0.025	13.178	0.113	0.113	0.000	0.000	0.000	0.000
110	A	155	SER	0	-0.021	-0.030	13.945	0.044	0.044	0.000	0.000	0.000	0.000
111	A	156	GLU	-1	-0.842	-0.912	15.715	0.324	0.324	0.000	0.000	0.000	0.000
112	A	157	ARG	1	0.871	0.952	7.780	-0.458	-0.458	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.032	-0.011	8.602	0.179	0.179	0.000	0.000	0.000	0.000
114	A	159	PHE	0	0.013	0.002	11.492	0.032	0.032	0.000	0.000	0.000	0.000
115	A	160	GLY	0	0.000	0.025	14.626	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	161	ALA	0	-0.023	-0.011	16.377	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	162	LYS	1	0.848	0.929	18.916	-0.246	-0.246	0.000	0.000	0.000	0.000
118	A	163	PRO	0	-0.002	0.011	20.700	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	164	VAL	0	-0.017	-0.001	23.376	0.003	0.003	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.887	0.946	27.054	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	166	LEU	0	-0.007	-0.011	30.249	0.005	0.005	0.000	0.000	0.000	0.000
122	A	167	THR	0	-0.095	-0.082	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	168	GLY	0	0.016	0.015	36.383	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.748	0.856	38.476	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.023	0.009	39.015	0.002	0.002	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.847	-0.920	39.089	0.044	0.044	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.794	-0.893	38.217	0.058	0.058	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.768	-0.866	34.635	0.068	0.068	0.000	0.000	0.000	0.000
129	A	174	LEU	0	0.013	0.013	34.061	0.006	0.006	0.000	0.000	0.000	0.000
130	A	175	ALA	0	0.005	0.010	34.681	0.005	0.005	0.000	0.000	0.000	0.000
131	A	176	ASN	0	-0.052	-0.041	32.292	0.013	0.013	0.000	0.000	0.000	0.000
132	A	177	ILE	0	-0.026	0.000	29.510	0.011	0.011	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.015	-0.001	29.788	0.011	0.011	0.000	0.000	0.000	0.000
134	A	179	GLN	0	-0.032	-0.017	31.166	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	TRP	0	0.050	0.016	21.510	0.004	0.004	0.000	0.000	0.000	0.000
136	A	181	VAL	0	-0.003	-0.011	26.358	0.016	0.016	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.889	0.952	27.199	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	183	GLU	-1	-0.917	-0.951	26.935	0.173	0.173	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.039	-0.012	22.476	0.018	0.018	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.051	-0.038	22.620	0.015	0.015	0.000	0.000	0.000	0.000
141	A	186	GLU	-1	-0.896	-0.941	23.048	0.271	0.271	0.000	0.000	0.000	0.000
142	A	187	GLY	0	-0.041	-0.019	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	188	LYS	1	0.799	0.904	27.154	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	189	ILE	0	-0.025	-0.006	26.339	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.898	-0.942	29.835	0.101	0.101	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.955	-0.982	33.049	0.069	0.069	0.000	0.000	0.000	0.000
147	A	192	PHE	0	-0.017	-0.003	28.158	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	193	LEU	0	0.015	0.030	31.724	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	194	SER	0	0.001	0.013	34.484	0.004	0.004	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.943	-0.994	36.681	0.019	0.019	0.000	0.000	0.000	0.000
151	A	196	LEU	0	0.000	-0.010	34.136	0.002	0.002	0.000	0.000	0.000	0.000
152	A	197	PRO	0	0.048	0.030	36.498	0.000	0.000	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.838	-0.930	37.455	0.033	0.033	0.000	0.000	0.000	0.000
154	A	199	SER	0	-0.090	-0.039	38.567	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	200	THR	0	-0.006	0.007	32.895	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	201	VAL	0	-0.027	-0.005	31.135	0.002	0.002	0.000	0.000	0.000	0.000
157	A	202	LEU	0	0.014	0.003	24.897	0.007	0.007	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.029	0.022	28.575	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	204	LEU	0	-0.015	-0.006	21.373	0.010	0.010	0.000	0.000	0.000	0.000
160	A	205	LEU	0	0.007	0.006	24.876	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	206	ASN	0	0.027	0.019	20.457	0.000	0.000	0.000	0.000	0.000	0.000
162	A	207	ALA	0	0.027	0.033	23.774	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	208	ILE	0	-0.026	-0.009	19.509	0.022	0.022	0.000	0.000	0.000	0.000
164	A	209	HIS	0	0.045	0.010	23.178	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	210	PHE	0	-0.023	-0.011	20.707	0.022	0.022	0.000	0.000	0.000	0.000
166	A	211	HIS	0	-0.006	-0.025	24.236	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	212	GLY	0	0.036	0.031	23.627	0.018	0.018	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.044	-0.016	23.617	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	214	TRP	0	-0.015	-0.016	24.178	0.005	0.005	0.000	0.000	0.000	0.000
170	A	215	ARG	1	0.852	0.901	23.376	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	216	THR	0	-0.007	-0.012	25.393	0.001	0.001	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.903	0.986	29.205	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	218	PHE	0	0.030	0.017	31.144	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	219	ASP	-1	-0.876	-0.951	34.477	0.063	0.063	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.029	0.013	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.044	-0.030	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	222	LEU	0	-0.077	-0.044	40.041	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	223	THR	0	-0.044	-0.020	38.690	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	GLN	0	-0.036	-0.005	41.377	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	225	LYS	1	0.810	0.891	43.523	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	226	ASP	-1	-0.842	-0.916	43.813	0.016	0.016	0.000	0.000	0.000	0.000
182	A	227	PHE	0	-0.037	-0.023	45.103	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	PHE	0	-0.033	-0.017	38.274	0.000	0.000	0.000	0.000	0.000	0.000
184	A	229	HIS	0	-0.023	-0.020	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	230	LEU	0	-0.026	-0.023	43.577	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ASP	-1	-0.810	-0.908	44.619	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.888	-0.944	46.924	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.774	0.875	49.748	0.003	0.003	0.000	0.000	0.000	0.000
189	A	234	PHE	0	0.003	0.000	49.457	0.002	0.002	0.000	0.000	0.000	0.000
190	A	235	THR	0	-0.009	0.006	47.366	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	VAL	0	0.015	0.015	43.457	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	SER	0	-0.007	0.002	45.763	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	VAL	0	-0.010	-0.017	40.522	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	ASP	-1	-0.841	-0.897	39.803	0.038	0.038	0.000	0.000	0.000	0.000
195	A	240	MET	0	0.004	0.006	39.231	0.002	0.002	0.000	0.000	0.000	0.000
196	A	241	MET	0	-0.004	0.014	32.550	0.004	0.004	0.000	0.000	0.000	0.000
197	A	242	HIS	0	-0.020	-0.025	37.956	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.017	0.012	35.987	0.004	0.004	0.000	0.000	0.000	0.000
199	A	244	VAL	0	0.014	0.005	38.045	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	245	SER	0	-0.029	-0.048	37.576	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.002	0.000	29.696	0.001	0.001	0.000	0.000	0.000	0.000
202	A	247	PRO	0	-0.011	0.009	29.941	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	248	LEU	0	0.011	-0.004	30.231	0.003	0.003	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.864	0.938	25.170	0.009	0.009	0.000	0.000	0.000	0.000
205	A	250	TRP	0	-0.007	-0.022	29.620	0.002	0.002	0.000	0.000	0.000	0.000
206	A	251	PHE	0	-0.055	-0.019	28.041	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	LEU	0	0.003	-0.004	33.541	0.002	0.002	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.006	0.003	31.164	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	254	GLU	-1	-0.956	-1.004	35.255	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	255	GLN	0	0.046	0.026	38.922	0.001	0.001	0.000	0.000	0.000	0.000
211	A	256	PRO	0	-0.023	-0.007	35.496	0.002	0.002	0.000	0.000	0.000	0.000
212	A	257	GLU	-1	-0.934	-0.943	38.560	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	258	ILE	0	0.001	-0.002	33.513	0.003	0.003	0.000	0.000	0.000	0.000
214	A	259	GLN	0	-0.033	-0.008	35.207	0.000	0.000	0.000	0.000	0.000	0.000
215	A	260	VAL	0	0.025	0.009	28.542	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	ALA	0	-0.028	-0.011	30.381	0.001	0.001	0.000	0.000	0.000	0.000
217	A	262	HIS	0	-0.022	-0.011	23.671	0.008	0.008	0.000	0.000	0.000	0.000
218	A	263	PHE	0	-0.016	-0.019	26.470	0.003	0.003	0.000	0.000	0.000	0.000
219	A	264	PRO	0	0.032	0.019	22.557	0.006	0.006	0.000	0.000	0.000	0.000
220	A	265	PHE	0	0.008	-0.010	21.128	0.007	0.007	0.000	0.000	0.000	0.000
221	A	266	LYS	1	0.850	0.929	20.779	-0.145	-0.145	0.000	0.000	0.000	0.000
222	A	267	ASN	0	-0.018	-0.018	16.388	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	268	ASN	0	0.004	0.013	13.023	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	269	MET	0	0.029	0.031	15.974	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	270	SER	0	0.026	-0.008	18.584	0.001	0.001	0.000	0.000	0.000	0.000
226	A	271	PHE	0	-0.032	-0.009	21.848	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	272	VAL	0	0.002	-0.004	23.611	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	273	VAL	0	-0.026	-0.004	26.415	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	274	VAL	0	0.037	0.004	28.843	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.024	-0.006	31.645	0.003	0.003	0.000	0.000	0.000	0.000
231	A	276	PRO	0	0.031	0.025	35.403	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	277	THR	0	-0.091	-0.048	37.947	0.004	0.004	0.000	0.000	0.000	0.000
233	A	278	TYR	0	0.003	0.010	39.688	0.002	0.002	0.000	0.000	0.000	0.000
234	A	279	PHE	0	0.015	0.000	41.694	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.907	-0.961	42.481	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	281	TRP	0	-0.008	0.023	35.202	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	282	ASN	0	-0.044	-0.029	37.456	0.000	0.000	0.000	0.000	0.000	0.000
238	A	283	VAL	0	0.070	0.010	31.486	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	284	SER	0	0.020	0.011	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.866	-0.943	33.729	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	286	VAL	0	0.024	0.018	32.135	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.022	-0.017	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	288	ALA	0	-0.036	-0.008	30.055	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	289	ASN	0	-0.058	-0.036	32.379	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	290	LEU	0	-0.054	-0.006	27.726	0.002	0.002	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.012	-0.020	26.792	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.022	-0.018	17.369	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.881	-0.907	22.499	-0.109	-0.109	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.036	-0.018	24.124	0.017	0.017	0.000	0.000	0.000	0.000
250	A	295	LEU	0	0.033	-0.005	22.149	0.014	0.014	0.000	0.000	0.000	0.000
251	A	296	TYR	0	-0.073	-0.025	14.270	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	297	HIS	0	-0.059	-0.036	16.297	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	298	PRO	0	0.073	0.054	21.154	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.015	-0.025	24.959	0.012	0.012	0.000	0.000	0.000	0.000
255	A	300	LEU	0	-0.047	-0.011	26.000	0.007	0.007	0.000	0.000	0.000	0.000
256	A	301	GLN	0	-0.007	-0.011	28.160	0.008	0.008	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.768	-0.849	26.208	0.021	0.021	0.000	0.000	0.000	0.000
258	A	303	ARG	1	0.978	0.980	30.575	0.005	0.005	0.000	0.000	0.000	0.000
259	A	304	PRO	0	-0.024	-0.003	34.266	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	THR	0	-0.036	-0.015	35.397	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	306	LYS	1	0.887	0.973	37.213	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	307	VAL	0	0.013	0.005	34.297	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	308	TRP	0	0.019	0.007	37.597	0.002	0.002	0.000	0.000	0.000	0.000
264	A	309	LEU	0	0.036	0.015	31.249	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	310	PRO	0	0.034	0.020	35.590	0.004	0.004	0.000	0.000	0.000	0.000
266	A	311	LYS	1	0.841	0.906	34.686	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	312	LEU	0	-0.039	-0.020	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	313	HIS	0	0.010	0.008	32.743	0.002	0.002	0.000	0.000	0.000	0.000
269	A	314	LEU	0	-0.017	0.007	30.957	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	315	GLN	0	0.063	0.026	30.988	0.013	0.013	0.000	0.000	0.000	0.000
271	A	316	GLN	0	0.014	0.018	30.689	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	317	GLN	0	-0.054	-0.042	30.179	0.002	0.002	0.000	0.000	0.000	0.000
273	A	318	LEU	0	-0.016	-0.006	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	319	ASP	-1	-0.730	-0.849	30.364	0.006	0.006	0.000	0.000	0.000	0.000
275	A	320	LEU	0	-0.015	-0.025	25.927	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	321	VAL	0	0.002	0.023	29.603	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	322	ALA	0	0.017	0.014	31.223	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	323	THR	0	0.023	0.003	29.383	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	324	LEU	0	0.031	0.002	24.871	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.045	-0.040	28.469	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	326	GLN	0	-0.026	-0.005	31.222	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	327	LEU	0	-0.009	0.005	26.020	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	328	GLY	0	-0.042	-0.010	27.918	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	329	LEU	0	0.015	0.004	23.603	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	330	GLN	0	0.080	0.029	27.865	0.007	0.007	0.000	0.000	0.000	0.000
286	A	331	GLU	-1	-0.828	-0.903	27.791	-0.100	-0.100	0.000	0.000	0.000	0.000
287	A	332	LEU	0	0.034	0.010	24.497	0.004	0.004	0.000	0.000	0.000	0.000
288	A	333	PHE	0	-0.004	-0.002	27.936	0.009	0.009	0.000	0.000	0.000	0.000
289	A	334	GLN	0	-0.097	-0.045	31.769	0.001	0.001	0.000	0.000	0.000	0.000
290	A	335	GLY	0	-0.027	-0.016	32.144	0.005	0.005	0.000	0.000	0.000	0.000
291	A	336	PRO	0	-0.030	0.020	26.809	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	337	ASP	-1	-0.777	-0.863	26.227	-0.084	-0.084	0.000	0.000	0.000	0.000
293	A	338	LEU	0	0.016	-0.013	23.024	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.858	0.907	24.926	0.093	0.093	0.000	0.000	0.000	0.000
295	A	340	GLY	0	-0.020	0.007	21.168	0.005	0.005	0.000	0.000	0.000	0.000
296	A	341	ILE	0	-0.013	0.010	21.672	0.017	0.017	0.000	0.000	0.000	0.000
297	A	342	SER	0	-0.012	-0.036	23.496	0.013	0.013	0.000	0.000	0.000	0.000
298	A	343	GLU	-1	-0.873	-0.918	27.121	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	344	GLN	0	0.008	0.000	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	ASN	0	-0.001	-0.020	31.268	0.003	0.003	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.052	-0.005	26.557	0.003	0.003	0.000	0.000	0.000	0.000
302	A	347	VAL	0	0.030	0.017	30.221	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	348	VAL	0	-0.022	-0.007	26.180	0.008	0.008	0.000	0.000	0.000	0.000
304	A	349	SER	0	-0.025	-0.016	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	350	SER	0	-0.010	-0.023	30.225	0.001	0.001	0.000	0.000	0.000	0.000
306	A	351	VAL	0	-0.006	0.001	25.287	0.003	0.003	0.000	0.000	0.000	0.000
307	A	352	GLN	0	0.005	0.018	27.788	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	353	HIS	0	0.010	-0.015	23.569	0.004	0.004	0.000	0.000	0.000	0.000
309	A	354	GLN	0	0.034	0.013	26.505	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	355	SER	0	-0.029	-0.009	25.439	0.013	0.013	0.000	0.000	0.000	0.000
311	A	356	THR	0	-0.008	-0.028	26.588	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	357	MET	0	-0.053	-0.012	26.154	0.008	0.008	0.000	0.000	0.000	0.000
313	A	358	GLU	-1	-0.857	-0.927	28.162	0.085	0.085	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.028	-0.010	27.866	0.006	0.006	0.000	0.000	0.000	0.000
315	A	360	SER	0	0.023	-0.004	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	361	GLU	-1	-0.699	-0.850	31.388	0.062	0.062	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.025	0.006	29.596	0.001	0.001	0.000	0.000	0.000	0.000
318	A	363	GLY	0	0.064	0.002	27.644	0.000	0.000	0.000	0.000	0.000	0.000
319	A	364	VAL	0	-0.065	-0.022	24.642	0.002	0.002	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.888	-0.936	25.520	0.097	0.097	0.000	0.000	0.000	0.000
321	A	366	ALA	0	-0.012	-0.009	29.630	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	367	ALA	0	0.010	0.004	31.674	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	MET	0	0.027	0.016	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	378	SER	0	-0.041	-0.037	45.204	0.002	0.002	0.000	0.000	0.000	0.000
325	A	379	LEU	0	-0.015	0.015	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	380	SER	0	0.006	-0.008	39.911	0.000	0.000	0.000	0.000	0.000	0.000
327	A	381	SER	0	-0.018	-0.019	40.407	0.003	0.003	0.000	0.000	0.000	0.000
328	A	382	PHE	0	0.027	0.024	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	383	THR	0	0.021	-0.005	38.173	0.003	0.003	0.000	0.000	0.000	0.000
330	A	384	VAL	0	0.004	0.007	34.300	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	385	ASN	0	0.009	-0.018	37.712	0.001	0.001	0.000	0.000	0.000	0.000
332	A	386	ARG	1	1.004	1.019	39.580	0.008	0.008	0.000	0.000	0.000	0.000
333	A	387	PRO	0	0.020	0.011	38.571	0.002	0.002	0.000	0.000	0.000	0.000
334	A	388	PHE	0	-0.068	-0.035	31.718	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	389	LEU	0	0.032	0.034	28.863	0.003	0.003	0.000	0.000	0.000	0.000
336	A	390	PHE	0	-0.012	-0.014	26.683	0.002	0.002	0.000	0.000	0.000	0.000
337	A	391	PHE	0	0.055	0.019	22.670	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.026	-0.005	20.648	0.006	0.006	0.000	0.000	0.000	0.000
339	A	393	MET	0	-0.014	0.014	18.269	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.726	-0.861	12.261	0.047	0.047	0.000	0.000	0.000	0.000
341	A	395	ASP	-1	-0.828	-0.906	15.445	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	396	THR	0	-0.082	-0.048	9.778	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	397	ILE	0	-0.082	-0.052	8.635	-0.080	-0.080	0.000	0.000	0.000	0.000
344	A	398	GLY	0	0.023	0.014	12.085	-0.062	-0.062	0.000	0.000	0.000	0.000
345	A	399	VAL	0	-0.018	-0.007	12.370	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.004	0.004	15.444	0.042	0.042	0.000	0.000	0.000	0.000
347	A	401	LEU	0	-0.015	-0.018	15.370	0.000	0.000	0.000	0.000	0.000	0.000
348	A	402	PHE	0	0.008	-0.006	18.948	0.010	0.010	0.000	0.000	0.000	0.000
349	A	403	VAL	0	-0.009	0.005	22.718	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	404	GLY	0	0.046	0.018	25.652	0.008	0.008	0.000	0.000	0.000	0.000
351	A	405	SER	0	-0.007	-0.003	29.289	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	406	VAL	0	-0.033	-0.015	32.865	0.005	0.005	0.000	0.000	0.000	0.000
353	A	407	ARG	1	0.953	0.977	35.434	0.013	0.013	0.000	0.000	0.000	0.000
354	A	408	ASN	0	0.058	0.013	38.712	0.002	0.002	0.000	0.000	0.000	0.000
355	A	409	PRO	0	-0.006	0.016	37.437	0.002	0.002	0.000	0.000	0.000	0.000
356	A	410	ASN	0	-0.052	-0.029	38.721	0.006	0.006	0.000	0.000	0.000	0.000
357	A	411	PRO	0	0.014	0.004	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	412	SER	0	-0.003	0.005	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	413	ALA	0	-0.052	-0.013	45.013	0.000	0.000	0.000	0.000	0.000	0.000
360	A	414	LEU	0	0.000	-0.006	47.046	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	415	PRO	0	-0.018	-0.005	47.932	0.000	0.000	0.000	0.000	0.000	0.000
362	A	416	GLN	0	-0.035	-0.016	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	417	LEU	0	-0.023	-0.001	52.017	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	418	GLN	0	-0.018	-0.002	49.885	0.002	0.002	0.000	0.000	0.000	0.000
365	A	419	GLU	-1	-0.941	-0.971	54.482	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:VAL)