FMO DATABASE

FMODB ID: JQRZ9

Calculation Name: 2Q6D-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q6D

Chain ID: C

ChEMBL ID:

UniProt ID: P0C6Y3

Base Structure: X-ray

Registration Date: 2023-09-23

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3968634.100582
FMO2-HF: Nuclear repulsion	3852963.154292
FMO2-HF: Total energy	-115670.94629
FMO2-MP2: Total energy	-116008.549145

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(C:6:LEU)

Summations of interaction energy for fragment #1(C:6:LEU)

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.
-0.503	1.698	-0.147	0.233	-2.286	-0.004

Interaction energy analysis for fragmet #1(C:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.047

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	C	8	SER	0	0.003	0.028	3.489	-2.013	0.091	-0.146	0.236	-2.193	-0.004
4	C	9	PRO	0	0.077	0.010	5.306	0.274	0.371	-0.001	-0.003	-0.093	0.000
5	C	10	SER	0	0.043	0.016	7.939	0.088	0.088	0.000	0.000	0.000	0.000
6	C	11	SER	0	0.011	0.022	7.264	0.173	0.173	0.000	0.000	0.000	0.000
7	C	12	ALA	0	0.004	-0.014	6.856	0.188	0.188	0.000	0.000	0.000	0.000
8	C	13	VAL	0	0.009	0.009	8.674	0.047	0.047	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.915	-0.953	11.967	0.109	0.109	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.899	0.959	6.596	-1.856	-1.856	0.000	0.000	0.000	0.000
11	C	16	CYS	0	-0.085	-0.030	11.485	0.023	0.023	0.000	0.000	0.000	0.000
12	C	17	ILE	0	-0.024	0.010	14.126	-0.050	-0.050	0.000	0.000	0.000	0.000
13	C	18	VAL	0	0.000	-0.001	17.258	0.038	0.038	0.000	0.000	0.000	0.000
14	C	19	SER	0	-0.006	0.005	19.873	-0.020	-0.020	0.000	0.000	0.000	0.000
15	C	20	VAL	0	-0.013	-0.017	23.449	0.010	0.010	0.000	0.000	0.000	0.000
16	C	21	SER	0	0.076	0.022	26.224	-0.013	-0.013	0.000	0.000	0.000	0.000
17	C	22	TYR	0	-0.035	-0.037	29.646	0.002	0.002	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.838	0.920	32.696	-0.081	-0.081	0.000	0.000	0.000	0.000
19	C	24	GLY	0	0.032	0.022	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	25	ASN	0	-0.044	-0.010	33.622	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	26	ASN	0	0.009	-0.016	26.894	0.009	0.009	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.021	0.011	26.959	-0.009	-0.009	0.000	0.000	0.000	0.000
23	C	28	ASN	0	-0.056	-0.029	22.452	0.026	0.026	0.000	0.000	0.000	0.000
24	C	29	GLY	0	0.052	0.009	22.124	-0.015	-0.015	0.000	0.000	0.000	0.000
25	C	30	LEU	0	-0.035	-0.016	16.041	0.019	0.019	0.000	0.000	0.000	0.000
26	C	31	TRP	0	-0.004	-0.016	15.281	0.005	0.005	0.000	0.000	0.000	0.000
27	C	32	LEU	0	0.006	-0.009	14.296	0.041	0.041	0.000	0.000	0.000	0.000
28	C	33	GLY	0	0.019	0.008	14.649	-0.031	-0.031	0.000	0.000	0.000	0.000
29	C	34	ASP	-1	-0.840	-0.904	16.259	0.221	0.221	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.037	-0.007	19.138	-0.029	-0.029	0.000	0.000	0.000	0.000
31	C	36	ILE	0	0.008	0.012	19.580	0.018	0.018	0.000	0.000	0.000	0.000
32	C	37	TYR	0	-0.049	-0.023	19.897	-0.017	-0.017	0.000	0.000	0.000	0.000
33	C	38	CYS	0	0.063	0.027	22.922	0.010	0.010	0.000	0.000	0.000	0.000
34	C	39	PRO	0	0.037	0.027	25.633	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	40	ARG	1	0.873	0.913	29.135	-0.042	-0.042	0.000	0.000	0.000	0.000
36	C	41	HIS	0	-0.010	-0.001	31.648	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	42	VAL	0	-0.004	0.011	29.494	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	43	LEU	0	-0.069	-0.049	32.487	0.001	0.001	0.000	0.000	0.000	0.000
39	C	44	GLY	0	0.001	0.012	35.459	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.890	0.942	37.771	-0.038	-0.038	0.000	0.000	0.000	0.000
41	C	46	PHE	0	0.005	-0.007	38.358	0.000	0.000	0.000	0.000	0.000	0.000
42	C	47	SER	-1	-0.678	-0.926	40.936	0.032	0.032	0.000	0.000	0.000	0.000
43	C	48	GLY	0	-0.073	0.021	42.269	0.002	0.002	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.948	-0.961	41.790	0.031	0.031	0.000	0.000	0.000	0.000
45	C	50	GLN	0	-0.081	-0.028	42.170	0.000	0.000	0.000	0.000	0.000	0.000
46	C	51	TRP	0	-0.050	-0.023	36.221	0.005	0.005	0.000	0.000	0.000	0.000
47	C	52	GLY	0	-0.006	-0.017	37.864	0.004	0.004	0.000	0.000	0.000	0.000
48	C	53	ASP	-1	-0.878	-0.946	38.928	0.047	0.047	0.000	0.000	0.000	0.000
49	C	54	VAL	0	-0.025	-0.009	38.329	0.002	0.002	0.000	0.000	0.000	0.000
50	C	55	LEU	0	-0.049	-0.018	33.194	0.005	0.005	0.000	0.000	0.000	0.000
51	C	56	ASN	0	-0.066	-0.039	36.168	0.007	0.007	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.039	-0.013	38.529	0.002	0.002	0.000	0.000	0.000	0.000
53	C	58	ALA	0	0.018	0.045	35.378	0.000	0.000	0.000	0.000	0.000	0.000
54	C	59	ASN	0	0.034	0.018	35.090	0.007	0.007	0.000	0.000	0.000	0.000
55	C	60	ASN	0	-0.005	-0.007	30.455	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	61	HIS	0	0.013	0.003	30.362	0.009	0.009	0.000	0.000	0.000	0.000
57	C	62	GLU	-1	-0.858	-0.911	31.988	0.085	0.085	0.000	0.000	0.000	0.000
58	C	63	PHE	0	-0.030	-0.015	28.322	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	64	GLU	-1	-0.920	-0.940	27.938	0.134	0.134	0.000	0.000	0.000	0.000
60	C	65	VAL	0	0.016	-0.006	21.903	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.021	0.006	21.110	0.018	0.018	0.000	0.000	0.000	0.000
62	C	67	THR	0	-0.049	-0.018	15.577	0.007	0.007	0.000	0.000	0.000	0.000
63	C	68	GLN	0	0.009	-0.017	14.427	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	69	ASN	0	-0.051	-0.036	14.638	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	70	GLY	0	0.001	0.002	16.649	-0.007	-0.007	0.000	0.000	0.000	0.000
66	C	71	VAL	0	-0.013	-0.006	18.144	-0.007	-0.007	0.000	0.000	0.000	0.000
67	C	72	THR	0	0.028	0.016	20.652	0.005	0.005	0.000	0.000	0.000	0.000
68	C	73	LEU	0	-0.031	-0.002	18.619	0.000	0.000	0.000	0.000	0.000	0.000
69	C	74	ASN	0	0.009	0.003	22.701	-0.025	-0.025	0.000	0.000	0.000	0.000
70	C	75	VAL	0	0.020	0.011	24.848	0.008	0.008	0.000	0.000	0.000	0.000
71	C	76	VAL	0	-0.054	-0.040	26.103	-0.008	-0.008	0.000	0.000	0.000	0.000
72	C	77	SER	0	-0.054	-0.023	27.694	-0.014	-0.014	0.000	0.000	0.000	0.000
73	C	78	ARG	1	0.889	0.944	28.102	-0.081	-0.081	0.000	0.000	0.000	0.000
74	C	79	ARG	1	0.933	0.978	25.336	-0.103	-0.103	0.000	0.000	0.000	0.000
75	C	80	LEU	0	0.036	0.008	30.427	0.003	0.003	0.000	0.000	0.000	0.000
76	C	81	LYS	1	0.897	0.969	26.648	-0.067	-0.067	0.000	0.000	0.000	0.000
77	C	82	GLY	0	0.073	0.041	30.459	0.000	0.000	0.000	0.000	0.000	0.000
78	C	83	ALA	0	0.006	-0.012	32.148	0.003	0.003	0.000	0.000	0.000	0.000
79	C	84	VAL	0	-0.006	0.017	25.885	0.004	0.004	0.000	0.000	0.000	0.000
80	C	85	LEU	0	0.000	-0.006	28.494	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	86	ILE	0	-0.072	-0.037	24.225	0.007	0.007	0.000	0.000	0.000	0.000
82	C	87	LEU	0	0.002	-0.011	25.164	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	88	GLN	0	-0.042	-0.031	23.475	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	89	THR	0	0.014	-0.036	20.092	-0.009	-0.009	0.000	0.000	0.000	0.000
85	C	90	ALA	0	-0.031	-0.015	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	91	VAL	0	0.018	0.015	17.583	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	92	ALA	0	0.017	0.010	16.238	-0.007	-0.007	0.000	0.000	0.000	0.000
88	C	93	ASN	0	0.028	0.023	11.977	0.140	0.140	0.000	0.000	0.000	0.000
89	C	94	ALA	0	-0.031	-0.025	11.029	-0.019	-0.019	0.000	0.000	0.000	0.000
90	C	95	GLU	-1	-0.957	-0.988	7.194	2.052	2.052	0.000	0.000	0.000	0.000
91	C	96	THR	0	-0.020	0.008	8.624	-0.081	-0.081	0.000	0.000	0.000	0.000
92	C	97	PRO	0	-0.023	0.005	8.307	0.016	0.016	0.000	0.000	0.000	0.000
93	C	98	LYS	1	0.959	0.961	8.365	0.049	0.049	0.000	0.000	0.000	0.000
94	C	99	TYR	0	0.001	0.001	10.889	-0.034	-0.034	0.000	0.000	0.000	0.000
95	C	100	LYS	1	0.935	0.961	14.115	0.032	0.032	0.000	0.000	0.000	0.000
96	C	101	PHE	0	-0.012	0.022	17.776	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	102	VAL	0	-0.009	-0.006	20.409	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	103	LYS	1	0.960	0.996	23.021	-0.009	-0.009	0.000	0.000	0.000	0.000
99	C	104	ALA	0	-0.028	-0.011	25.103	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	105	ASN	0	-0.032	-0.027	26.831	0.009	0.009	0.000	0.000	0.000	0.000
101	C	106	CYS	0	-0.037	-0.028	29.608	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	107	GLY	0	-0.005	0.009	31.095	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	108	ASP	-1	-0.850	-0.916	25.991	-0.042	-0.042	0.000	0.000	0.000	0.000
104	C	109	SER	0	-0.003	0.002	24.659	0.004	0.004	0.000	0.000	0.000	0.000
105	C	110	PHE	0	-0.085	-0.043	20.885	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	111	THR	0	-0.009	-0.004	17.390	-0.008	-0.008	0.000	0.000	0.000	0.000
107	C	112	ILE	0	0.006	0.039	19.426	0.012	0.012	0.000	0.000	0.000	0.000
108	C	113	ALA	0	-0.006	-0.007	17.076	-0.012	-0.012	0.000	0.000	0.000	0.000
109	C	114	CYS	0	-0.069	-0.016	19.033	0.020	0.020	0.000	0.000	0.000	0.000
110	C	115	SER	0	0.028	0.007	20.569	0.012	0.012	0.000	0.000	0.000	0.000
111	C	116	TYR	0	0.055	0.019	22.475	-0.009	-0.009	0.000	0.000	0.000	0.000
112	C	117	GLY	0	-0.037	-0.016	24.611	0.006	0.006	0.000	0.000	0.000	0.000
113	C	118	GLY	0	0.029	0.018	21.794	0.012	0.012	0.000	0.000	0.000	0.000
114	C	119	THR	0	-0.036	0.002	19.835	0.028	0.028	0.000	0.000	0.000	0.000
115	C	120	VAL	0	0.043	0.000	16.149	-0.023	-0.023	0.000	0.000	0.000	0.000
116	C	121	ILE	0	-0.049	-0.012	19.260	-0.006	-0.006	0.000	0.000	0.000	0.000
117	C	122	GLY	0	0.011	-0.003	18.478	-0.017	-0.017	0.000	0.000	0.000	0.000
118	C	123	LEU	0	-0.064	-0.027	13.899	0.009	0.009	0.000	0.000	0.000	0.000
119	C	124	TYR	0	0.034	0.018	18.541	-0.023	-0.023	0.000	0.000	0.000	0.000
120	C	125	PRO	0	-0.041	-0.007	21.728	0.004	0.004	0.000	0.000	0.000	0.000
121	C	126	VAL	0	0.012	-0.001	22.780	0.008	0.008	0.000	0.000	0.000	0.000
122	C	127	THR	0	0.030	-0.015	25.292	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	128	MET	0	-0.077	0.005	28.008	0.006	0.006	0.000	0.000	0.000	0.000
124	C	129	ARG	1	0.852	0.907	29.930	0.012	0.012	0.000	0.000	0.000	0.000
125	C	130	SER	0	-0.009	-0.012	33.689	0.002	0.002	0.000	0.000	0.000	0.000
126	C	131	ASN	0	0.085	0.063	36.139	0.001	0.001	0.000	0.000	0.000	0.000
127	C	132	GLY	0	0.042	0.009	33.087	0.004	0.004	0.000	0.000	0.000	0.000
128	C	133	THR	0	-0.079	-0.036	32.411	0.002	0.002	0.000	0.000	0.000	0.000
129	C	134	ILE	0	0.043	0.015	27.243	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	135	ARG	1	0.955	0.987	31.445	0.014	0.014	0.000	0.000	0.000	0.000
131	C	136	ALA	0	0.047	0.009	28.829	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	137	SER	0	-0.012	-0.002	30.889	0.005	0.005	0.000	0.000	0.000	0.000
133	C	138	PHE	0	0.027	0.010	25.096	0.004	0.004	0.000	0.000	0.000	0.000
134	C	139	LEU	0	0.054	0.016	26.012	0.007	0.007	0.000	0.000	0.000	0.000
135	C	140	ALA	0	0.016	0.028	28.890	0.007	0.007	0.000	0.000	0.000	0.000
136	C	141	GLY	0	-0.005	0.001	30.532	0.002	0.002	0.000	0.000	0.000	0.000
137	C	142	ALA	0	-0.013	-0.002	25.788	0.009	0.009	0.000	0.000	0.000	0.000
138	C	143	CYS	0	0.002	0.004	26.081	0.003	0.003	0.000	0.000	0.000	0.000
139	C	144	GLY	0	0.031	0.005	25.094	0.010	0.010	0.000	0.000	0.000	0.000
140	C	145	SER	0	-0.034	-0.001	22.069	0.012	0.012	0.000	0.000	0.000	0.000
141	C	146	VAL	0	0.010	-0.004	18.279	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	147	GLY	0	-0.007	-0.038	20.352	-0.007	-0.007	0.000	0.000	0.000	0.000
143	C	148	PHE	0	-0.052	-0.038	13.807	0.005	0.005	0.000	0.000	0.000	0.000
144	C	149	ASN	0	0.079	0.046	16.779	-0.011	-0.011	0.000	0.000	0.000	0.000
145	C	150	ILE	0	0.001	-0.012	10.741	0.002	0.002	0.000	0.000	0.000	0.000
146	C	151	GLU	-1	-0.878	-0.935	14.284	-0.111	-0.111	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.923	0.949	12.565	0.147	0.147	0.000	0.000	0.000	0.000
148	C	153	GLY	0	-0.016	-0.010	9.328	0.004	0.004	0.000	0.000	0.000	0.000
149	C	154	VAL	0	-0.080	-0.029	9.516	0.029	0.029	0.000	0.000	0.000	0.000
150	C	155	VAL	0	0.023	0.014	11.112	-0.030	-0.030	0.000	0.000	0.000	0.000
151	C	156	ASN	0	-0.003	-0.001	13.704	0.039	0.039	0.000	0.000	0.000	0.000
152	C	157	PHE	0	0.023	0.001	14.282	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	158	PHE	0	0.031	0.007	19.142	0.001	0.001	0.000	0.000	0.000	0.000
154	C	159	TYR	0	-0.027	0.011	22.286	0.003	0.003	0.000	0.000	0.000	0.000
155	C	160	MET	0	0.080	0.082	22.684	0.013	0.013	0.000	0.000	0.000	0.000
156	C	161	HIS	0	0.005	0.001	24.927	0.001	0.001	0.000	0.000	0.000	0.000
157	C	162	HIS	0	-0.028	-0.018	27.492	0.011	0.011	0.000	0.000	0.000	0.000
158	C	163	LEU	0	-0.014	-0.013	30.679	0.004	0.004	0.000	0.000	0.000	0.000
159	C	164	GLU	-1	-0.894	-0.927	33.596	0.022	0.022	0.000	0.000	0.000	0.000
160	C	165	LEU	0	-0.046	-0.025	35.245	0.001	0.001	0.000	0.000	0.000	0.000
161	C	166	PRO	0	0.003	-0.012	38.197	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	167	ASN	0	-0.039	-0.026	39.532	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	168	ALA	0	0.053	0.025	34.622	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	169	LEU	0	0.004	0.016	34.260	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	170	HIS	0	-0.015	-0.001	31.254	0.008	0.008	0.000	0.000	0.000	0.000
166	C	171	THR	0	0.033	0.006	32.896	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	172	GLY	0	0.022	-0.010	29.368	0.004	0.004	0.000	0.000	0.000	0.000
168	C	173	THR	0	0.003	-0.006	28.645	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	174	ASP	-1	-0.722	-0.861	25.797	0.031	0.031	0.000	0.000	0.000	0.000
170	C	175	LEU	0	-0.052	-0.043	21.031	0.006	0.006	0.000	0.000	0.000	0.000
171	C	176	MET	0	-0.105	-0.059	24.522	0.013	0.013	0.000	0.000	0.000	0.000
172	C	177	GLY	0	-0.022	-0.013	27.567	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.927	-0.966	29.919	0.021	0.021	0.000	0.000	0.000	0.000
174	C	179	PHE	0	-0.007	0.011	30.811	0.000	0.000	0.000	0.000	0.000	0.000
175	C	180	TYR	0	-0.052	-0.063	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.010	-0.010	32.575	0.001	0.001	0.000	0.000	0.000	0.000
177	C	182	GLY	0	-0.074	-0.022	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	183	TYR	0	-0.061	-0.055	36.164	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	184	VAL	0	0.001	-0.012	37.139	0.002	0.002	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.836	-0.910	37.878	0.032	0.032	0.000	0.000	0.000	0.000
181	C	186	GLU	-1	-0.798	-0.888	35.305	0.041	0.041	0.000	0.000	0.000	0.000
182	C	187	GLU	-1	-0.930	-0.963	37.786	0.023	0.023	0.000	0.000	0.000	0.000
183	C	188	VAL	0	-0.010	-0.023	40.728	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	189	ALA	0	0.019	0.018	36.093	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	190	GLN	0	-0.039	-0.027	37.696	0.003	0.003	0.000	0.000	0.000	0.000
186	C	191	ARG	1	0.870	0.934	39.493	-0.020	-0.020	0.000	0.000	0.000	0.000
187	C	192	VAL	0	0.013	0.035	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	193	PRO	0	-0.037	-0.018	41.350	0.000	0.000	0.000	0.000	0.000	0.000
189	C	194	PRO	0	-0.007	-0.018	41.057	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	195	ASP	-1	-0.862	-0.920	38.462	-0.009	-0.009	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.008	-0.024	41.769	0.001	0.001	0.000	0.000	0.000	0.000
192	C	197	LEU	0	-0.009	0.006	40.242	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	198	VAL	0	0.005	-0.024	38.558	0.000	0.000	0.000	0.000	0.000	0.000
194	C	199	THR	0	0.008	-0.003	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	200	ASN	0	0.040	0.003	41.500	0.000	0.000	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.027	-0.006	36.510	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	202	ILE	0	0.030	0.038	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	203	VAL	0	-0.036	-0.014	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	204	ALA	0	0.007	0.010	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	205	TRP	0	0.064	0.037	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	206	LEU	0	0.003	-0.002	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	207	TYR	0	-0.032	-0.057	41.533	0.000	0.000	0.000	0.000	0.000	0.000
203	C	208	ALA	0	0.011	0.004	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	209	ALA	0	0.000	-0.001	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	210	ILE	0	-0.055	-0.032	40.660	0.000	0.000	0.000	0.000	0.000	0.000
206	C	211	ILE	0	-0.006	-0.026	38.926	0.000	0.000	0.000	0.000	0.000	0.000
207	C	212	SER	0	-0.024	0.002	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	213	VAL	0	-0.005	-0.010	39.432	0.000	0.000	0.000	0.000	0.000	0.000
209	C	214	LYS	1	0.866	0.950	42.709	0.035	0.035	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.922	-0.900	38.255	-0.056	-0.056	0.000	0.000	0.000	0.000
211	C	216	SER	0	-0.073	-0.038	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	217	SER	0	-0.001	-0.050	43.561	0.002	0.002	0.000	0.000	0.000	0.000
213	C	218	PHE	0	-0.039	0.000	46.545	0.001	0.001	0.000	0.000	0.000	0.000
214	C	219	SER	0	0.002	-0.007	48.646	0.001	0.001	0.000	0.000	0.000	0.000
215	C	220	GLN	0	-0.073	-0.046	48.747	-0.003	-0.003	0.000	0.000	0.000	0.000
216	C	221	PRO	0	0.023	0.014	45.967	0.001	0.001	0.000	0.000	0.000	0.000
217	C	222	LYS	1	0.998	0.986	48.185	0.021	0.021	0.000	0.000	0.000	0.000
218	C	223	TRP	0	0.047	0.025	43.971	0.001	0.001	0.000	0.000	0.000	0.000
219	C	224	LEU	0	-0.053	-0.003	48.120	0.000	0.000	0.000	0.000	0.000	0.000
220	C	225	GLU	-1	-0.872	-0.928	50.160	-0.015	-0.015	0.000	0.000	0.000	0.000
221	C	226	SER	0	-0.051	-0.036	53.281	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	227	THR	0	0.023	0.005	55.936	0.000	0.000	0.000	0.000	0.000	0.000
223	C	228	THR	0	-0.023	-0.015	55.459	0.000	0.000	0.000	0.000	0.000	0.000
224	C	229	VAL	0	0.009	0.009	53.980	0.001	0.001	0.000	0.000	0.000	0.000
225	C	230	SER	0	0.040	0.027	55.773	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	231	ILE	0	0.073	0.020	51.727	0.000	0.000	0.000	0.000	0.000	0.000
227	C	232	GLU	-1	-0.927	-0.959	54.410	-0.015	-0.015	0.000	0.000	0.000	0.000
228	C	233	ASP	-1	-0.881	-0.946	56.546	-0.011	-0.011	0.000	0.000	0.000	0.000
229	C	234	TYR	0	-0.038	-0.053	47.203	0.001	0.001	0.000	0.000	0.000	0.000
230	C	235	ASN	0	0.023	0.005	51.005	0.000	0.000	0.000	0.000	0.000	0.000
231	C	236	ARG	1	0.850	0.927	53.031	0.008	0.008	0.000	0.000	0.000	0.000
232	C	237	TRP	0	0.024	0.015	49.343	0.001	0.001	0.000	0.000	0.000	0.000
233	C	238	ALA	0	0.013	0.002	49.014	0.001	0.001	0.000	0.000	0.000	0.000
234	C	239	SER	0	-0.096	-0.047	50.011	0.001	0.001	0.000	0.000	0.000	0.000
235	C	240	ASP	-1	-0.865	-0.917	51.891	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	241	ASN	0	-0.056	-0.041	50.312	0.001	0.001	0.000	0.000	0.000	0.000
237	C	242	GLY	0	0.025	0.033	46.999	0.000	0.000	0.000	0.000	0.000	0.000
238	C	243	PHE	0	0.000	0.010	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	244	THR	0	0.000	0.005	42.680	0.000	0.000	0.000	0.000	0.000	0.000
240	C	245	PRO	0	0.003	0.027	45.783	0.000	0.000	0.000	0.000	0.000	0.000
241	C	246	PHE	0	0.021	-0.012	46.085	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	247	SER	0	-0.024	-0.019	45.780	0.001	0.001	0.000	0.000	0.000	0.000
243	C	248	THR	0	0.011	0.006	45.948	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	249	SER	0	0.089	0.041	41.980	0.000	0.000	0.000	0.000	0.000	0.000
245	C	250	THR	0	0.022	-0.008	43.177	0.001	0.001	0.000	0.000	0.000	0.000
246	C	251	ALA	0	0.004	0.011	39.801	0.000	0.000	0.000	0.000	0.000	0.000
247	C	252	ILE	0	0.057	0.028	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	253	THR	0	-0.018	0.000	43.912	0.001	0.001	0.000	0.000	0.000	0.000
249	C	254	LYS	1	0.923	0.958	41.670	0.048	0.048	0.000	0.000	0.000	0.000
250	C	255	LEU	0	0.010	0.021	39.605	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	256	SER	0	-0.038	-0.002	43.628	0.001	0.001	0.000	0.000	0.000	0.000
252	C	257	ALA	0	-0.019	-0.019	47.284	0.001	0.001	0.000	0.000	0.000	0.000
253	C	258	ILE	0	-0.049	-0.023	41.863	0.000	0.000	0.000	0.000	0.000	0.000
254	C	259	THR	0	-0.034	-0.020	44.233	0.001	0.001	0.000	0.000	0.000	0.000
255	C	260	GLY	0	0.011	0.017	46.807	0.001	0.001	0.000	0.000	0.000	0.000
256	C	261	VAL	0	-0.060	-0.027	48.226	0.002	0.002	0.000	0.000	0.000	0.000
257	C	262	ASP	-1	-0.825	-0.894	49.294	-0.024	-0.024	0.000	0.000	0.000	0.000
258	C	263	VAL	0	0.116	0.043	47.267	0.000	0.000	0.000	0.000	0.000	0.000
259	C	264	CYS	0	-0.030	-0.009	49.684	0.001	0.001	0.000	0.000	0.000	0.000
260	C	265	LYS	1	0.919	0.965	51.658	0.023	0.023	0.000	0.000	0.000	0.000
261	C	266	LEU	0	-0.019	0.002	45.247	0.001	0.001	0.000	0.000	0.000	0.000
262	C	267	LEU	0	0.006	0.003	48.137	0.001	0.001	0.000	0.000	0.000	0.000
263	C	268	ARG	1	0.944	0.969	50.101	0.015	0.015	0.000	0.000	0.000	0.000
264	C	269	THR	0	-0.003	-0.018	47.795	0.001	0.001	0.000	0.000	0.000	0.000
265	C	270	ILE	0	-0.034	-0.001	45.539	0.001	0.001	0.000	0.000	0.000	0.000
266	C	271	MET	0	-0.037	-0.011	48.423	0.001	0.001	0.000	0.000	0.000	0.000
267	C	272	VAL	0	-0.018	-0.004	51.649	0.001	0.001	0.000	0.000	0.000	0.000
268	C	273	LYS	1	0.819	0.907	46.940	0.017	0.017	0.000	0.000	0.000	0.000
269	C	274	SER	0	-0.034	-0.007	48.036	0.001	0.001	0.000	0.000	0.000	0.000
270	C	275	ALA	0	-0.057	-0.006	49.011	0.001	0.001	0.000	0.000	0.000	0.000
271	C	276	GLN	0	-0.019	-0.036	51.302	0.001	0.001	0.000	0.000	0.000	0.000
272	C	277	TRP	0	0.007	0.043	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	278	GLY	0	0.025	0.013	48.811	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	279	SER	0	0.004	-0.019	48.253	0.000	0.000	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.946	-0.965	47.273	-0.016	-0.016	0.000	0.000	0.000	0.000
276	C	281	PRO	0	-0.008	0.012	41.819	0.000	0.000	0.000	0.000	0.000	0.000
277	C	282	ILE	0	-0.005	-0.011	40.935	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	283	LEU	0	0.007	-0.009	36.876	0.000	0.000	0.000	0.000	0.000	0.000
279	C	284	GLY	0	-0.021	-0.001	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	285	GLN	0	-0.026	-0.003	35.037	0.000	0.000	0.000	0.000	0.000	0.000
281	C	286	TYR	0	-0.015	-0.021	39.288	0.000	0.000	0.000	0.000	0.000	0.000
282	C	287	ASN	0	-0.021	-0.013	38.088	0.001	0.001	0.000	0.000	0.000	0.000
283	C	288	PHE	0	0.018	-0.007	39.854	-0.002	-0.002	0.000	0.000	0.000	0.000
284	C	289	GLU	-1	-0.866	-0.905	33.436	-0.031	-0.031	0.000	0.000	0.000	0.000
285	C	290	ASP	-1	-0.811	-0.909	36.590	-0.021	-0.021	0.000	0.000	0.000	0.000
286	C	291	GLU	-1	-0.834	-0.921	31.452	-0.025	-0.025	0.000	0.000	0.000	0.000
287	C	292	LEU	0	-0.021	0.004	32.717	-0.005	-0.005	0.000	0.000	0.000	0.000
288	C	293	THR	0	0.037	0.021	33.714	0.001	0.001	0.000	0.000	0.000	0.000
289	C	294	PRO	0	0.028	-0.006	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	295	GLU	-1	-0.900	-0.966	35.178	-0.047	-0.047	0.000	0.000	0.000	0.000
291	C	296	SER	0	-0.026	0.000	31.224	-0.006	-0.006	0.000	0.000	0.000	0.000
292	C	297	VAL	0	0.052	0.024	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
293	C	298	PHE	0	-0.027	-0.025	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
294	C	299	ASN	0	-0.022	-0.020	30.019	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	300	GLN	0	-0.013	0.001	32.800	-0.003	-0.003	0.000	0.000	0.000	0.000
296	C	301	VAL	0	-0.018	-0.024	33.852	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	302	GLY	0	-0.051	-0.015	36.685	0.000	0.000	0.000	0.000	0.000	0.000
298	C	303	GLY	0	0.027	0.026	32.924	0.002	0.002	0.000	0.000	0.000	0.000
299	C	304	VAL	0	-0.055	-0.022	29.832	0.001	0.001	0.000	0.000	0.000	0.000
300	C	305	ARG	1	0.937	0.967	29.608	0.080	0.080	0.000	0.000	0.000	0.000
301	C	306	LEU	0	-0.004	0.004	24.739	0.004	0.004	0.000	0.000	0.000	0.000
302	C	307	GLN	0	-0.003	0.003	28.461	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:LEU)