FMO DATABASE

FMODB ID: 6GY6Z

Calculation Name: 1N9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIC2

Base Structure: X-ray

Registration Date: 2023-09-27

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5471130.778809
FMO2-HF: Nuclear repulsion	5330489.821368
FMO2-HF: Total energy	-140640.95744
FMO2-MP2: Total energy	-141058.179896

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:1:MET)

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

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.
-2.852	0.013	0.077	-0.57	-2.371	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.011

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	3	VAL	0	0.023	0.016	3.268	-2.400	-0.757	0.065	-0.294	-1.414	0.001
4	A	4	LEU	0	-0.100	-0.046	5.971	0.797	0.797	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.046	0.015	9.125	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.962	0.973	12.277	0.886	0.886	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.917	-0.968	9.266	-1.454	-1.454	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.006	0.006	8.845	-0.095	-0.095	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.978	0.987	11.117	0.731	0.731	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.056	-0.023	11.000	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.021	-0.010	6.591	-0.581	-0.581	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.036	0.007	9.868	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.039	-0.009	12.508	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.022	-0.015	7.272	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.818	-0.913	6.389	0.253	0.253	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.011	-0.001	3.505	-1.016	-0.730	0.002	-0.051	-0.236	0.000
17	A	17	GLU	-1	-0.888	-0.960	3.765	3.357	4.368	0.011	-0.210	-0.812	-0.001
18	A	18	LEU	0	-0.024	-0.010	5.111	-1.310	-1.385	-0.001	-0.015	0.091	0.000
19	A	19	LEU	0	0.028	-0.003	5.355	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.015	-0.014	8.708	-0.162	-0.162	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.023	-0.007	12.349	0.084	0.084	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.027	0.008	15.889	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.014	0.014	18.403	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.039	0.002	20.692	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.908	0.957	21.649	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.961	0.972	23.592	0.081	0.081	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.819	-0.921	24.914	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.082	-0.039	25.927	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	0.013	27.874	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.960	0.978	25.828	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.016	0.016	22.384	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.035	0.030	21.215	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.004	0.012	20.561	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.028	-0.025	17.091	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.015	0.017	18.608	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	0.011	11.893	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.854	0.909	15.945	0.201	0.201	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.689	-0.827	11.086	-0.945	-0.945	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.856	0.900	7.963	1.019	1.019	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.122	-0.070	12.823	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.105	0.065	14.565	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.026	-0.011	15.836	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.028	0.022	12.791	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.027	-0.026	16.203	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.016	-0.007	13.621	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.003	0.013	15.965	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.001	-0.009	15.956	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.047	-0.001	18.128	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.050	-0.021	20.276	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.027	-0.012	17.994	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	LYN	0	0.025	0.020	21.095	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	-0.022	21.147	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.034	0.027	19.039	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.036	0.021	22.256	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.009	0.005	21.934	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.768	-0.876	20.232	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.010	-0.023	18.436	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.046	-0.010	13.788	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.014	-0.019	13.039	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.890	0.957	6.619	-1.755	-1.755	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.036	-0.015	9.217	0.134	0.134	0.000	0.000	0.000	0.000
62	A	62	ARG	1	1.027	1.023	6.172	-1.591	-1.591	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	-0.013	7.552	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.011	0.033	8.093	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.013	0.022	8.746	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.012	11.421	0.037	0.037	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.886	-0.946	15.179	-0.419	-0.419	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.053	-0.043	18.016	0.061	0.061	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.031	0.004	20.654	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.892	0.946	23.489	0.178	0.178	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.004	0.015	19.856	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.010	-0.006	20.153	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.033	0.021	18.578	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.026	-0.009	19.049	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.020	0.006	13.813	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.854	-0.927	15.588	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.011	10.120	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.038	-0.017	12.858	0.107	0.107	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.013	-0.016	11.855	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.807	0.891	10.760	-0.196	-0.196	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.922	-0.979	10.746	1.237	1.237	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.008	-0.004	11.847	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.867	-0.924	11.054	0.653	0.653	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.023	-0.032	13.227	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.011	0.001	9.753	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.025	-0.017	14.235	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.012	-0.002	17.409	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.005	0.019	20.420	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.016	22.764	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.918	-0.958	26.362	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.021	-0.012	27.265	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.014	-0.011	25.304	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.017	0.001	28.502	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	111	TYR	0	0.111	0.054	29.694	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.946	0.953	28.316	0.112	0.112	0.000	0.000	0.000	0.000
96	A	113	TYR	0	0.033	0.003	26.170	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.004	-0.001	23.740	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	115	THR	0	-0.010	0.010	24.350	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.007	-0.008	23.898	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.856	0.939	19.962	0.115	0.115	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.001	0.013	20.797	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.906	-0.976	19.989	-0.369	-0.369	0.000	0.000	0.000	0.000
103	A	120	LYS	1	1.004	0.993	22.295	0.188	0.188	0.000	0.000	0.000	0.000
104	A	121	ALA	0	-0.027	0.006	25.088	0.009	0.009	0.000	0.000	0.000	0.000
105	A	122	ARG	1	0.916	0.949	16.654	0.400	0.400	0.000	0.000	0.000	0.000
106	A	123	ALA	0	0.026	0.026	23.050	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	124	PRO	0	0.041	0.018	24.011	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	125	LEU	0	-0.016	0.000	23.675	0.004	0.004	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.901	0.964	17.031	0.416	0.416	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.052	0.019	22.403	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	128	GLN	0	0.056	0.027	25.298	0.008	0.008	0.000	0.000	0.000	0.000
112	A	129	ALA	0	-0.031	-0.015	22.419	0.007	0.007	0.000	0.000	0.000	0.000
113	A	130	ALA	0	-0.025	-0.002	23.286	0.001	0.001	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.028	0.017	24.505	0.007	0.007	0.000	0.000	0.000	0.000
115	A	132	VAL	0	0.012	0.002	26.842	0.008	0.008	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.817	0.920	20.155	0.298	0.298	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.030	0.006	25.985	0.005	0.005	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.019	-0.004	28.494	0.008	0.008	0.000	0.000	0.000	0.000
119	A	136	ARG	1	0.926	0.965	25.936	0.140	0.140	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.853	0.929	23.170	0.234	0.234	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.006	-0.006	29.432	0.008	0.008	0.000	0.000	0.000	0.000
122	A	139	LEU	0	0.025	0.000	32.832	0.006	0.006	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.842	-0.906	29.952	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	141	ARG	1	0.760	0.873	30.267	0.151	0.151	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.079	-0.032	33.840	0.008	0.008	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.895	-0.940	36.200	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.074	-0.037	35.973	0.006	0.006	0.000	0.000	0.000	0.000
128	A	145	THR	0	-0.011	-0.002	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.875	-0.949	30.103	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	147	ILE	0	-0.055	-0.031	34.296	0.007	0.007	0.000	0.000	0.000	0.000
131	A	148	PHE	0	-0.037	-0.027	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	149	THR	0	-0.091	-0.047	35.973	0.007	0.007	0.000	0.000	0.000	0.000
133	A	150	PRO	0	-0.018	-0.007	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.061	-0.005	43.026	0.001	0.001	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.008	0.011	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	181	LEU	0	0.050	0.024	46.253	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	TYR	0	0.000	0.011	43.291	0.001	0.001	0.000	0.000	0.000	0.000
138	A	183	LYS	1	0.952	0.990	39.207	0.065	0.065	0.000	0.000	0.000	0.000
139	A	184	GLN	0	0.048	-0.006	43.687	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	ILE	0	-0.021	-0.020	46.466	0.001	0.001	0.000	0.000	0.000	0.000
141	A	186	MET	0	0.020	0.005	41.176	0.002	0.002	0.000	0.000	0.000	0.000
142	A	187	VAL	0	-0.031	0.025	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	-0.001	-0.005	45.408	0.000	0.000	0.000	0.000	0.000	0.000
144	A	189	VAL	0	-0.106	-0.043	42.939	0.002	0.002	0.000	0.000	0.000	0.000
145	A	190	PHE	0	-0.008	-0.032	39.500	0.001	0.001	0.000	0.000	0.000	0.000
146	A	191	GLU	-1	-0.913	-0.934	42.347	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.873	0.924	40.406	0.073	0.073	0.000	0.000	0.000	0.000
148	A	193	VAL	0	-0.010	0.003	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.030	-0.038	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.822	-0.905	34.797	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.027	-0.008	29.982	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	197	ALA	0	-0.002	-0.007	32.411	0.001	0.001	0.000	0.000	0.000	0.000
153	A	198	PRO	0	-0.017	-0.015	32.992	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.003	0.014	35.617	0.006	0.006	0.000	0.000	0.000	0.000
155	A	213	GLU	-1	-0.961	-0.987	35.343	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	214	TYR	0	-0.078	-0.054	35.776	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.039	-0.036	29.785	0.003	0.003	0.000	0.000	0.000	0.000
158	A	216	SER	0	-0.052	-0.035	34.168	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	217	LEU	0	-0.040	-0.021	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	218	ASP	-1	-0.821	-0.904	35.574	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	219	VAL	0	0.006	0.004	37.551	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.776	-0.875	39.867	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	221	MET	0	-0.014	-0.003	42.377	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	222	GLY	0	0.038	-0.001	44.494	0.002	0.002	0.000	0.000	0.000	0.000
165	A	223	PHE	0	-0.068	-0.034	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	224	ILE	0	-0.046	0.001	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	225	ALA	0	-0.049	-0.033	50.170	0.003	0.003	0.000	0.000	0.000	0.000
168	A	226	ASP	-1	-0.872	-0.947	51.850	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.847	-0.954	50.188	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	228	GLU	-1	-0.851	-0.917	48.958	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	229	ASP	-1	-0.843	-0.918	47.312	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	230	LEU	0	-0.063	-0.023	45.033	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	231	MET	0	0.011	0.013	44.025	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	232	ARG	1	0.891	0.937	44.071	0.067	0.067	0.000	0.000	0.000	0.000
175	A	233	LEU	0	-0.024	-0.001	39.132	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	234	GLU	-1	-0.780	-0.906	39.670	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	235	GLU	-1	-0.785	-0.883	39.165	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	236	ALA	0	-0.001	0.001	38.255	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	237	LEU	0	-0.036	-0.004	34.139	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	238	LEU	0	0.000	-0.023	34.424	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	239	ALA	0	-0.016	-0.004	34.359	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	240	GLU	-1	-0.839	-0.901	30.162	-0.179	-0.179	0.000	0.000	0.000	0.000
183	A	241	MET	0	-0.055	-0.015	30.085	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.020	-0.017	29.299	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	243	GLU	-1	-0.835	-0.892	28.525	-0.240	-0.240	0.000	0.000	0.000	0.000
186	A	244	GLU	-1	-0.766	-0.865	23.448	-0.300	-0.300	0.000	0.000	0.000	0.000
187	A	245	ALA	0	-0.030	-0.031	24.713	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	246	LEU	0	-0.013	-0.008	24.859	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	247	ASN	0	-0.074	-0.048	23.368	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	248	THR	0	-0.132	-0.063	20.121	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	249	ALA	0	-0.067	-0.038	19.993	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.100	0.052	22.232	0.018	0.018	0.000	0.000	0.000	0.000
193	A	251	ASP	-1	-0.928	-0.977	18.588	-0.495	-0.495	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.927	-0.984	20.258	-0.387	-0.387	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.012	0.019	23.574	0.027	0.027	0.000	0.000	0.000	0.000
196	A	254	ARG	1	0.899	0.951	22.618	0.367	0.367	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.054	-0.011	22.725	0.019	0.019	0.000	0.000	0.000	0.000
198	A	256	LEU	0	-0.094	-0.060	26.291	0.016	0.016	0.000	0.000	0.000	0.000
199	A	257	GLY	0	-0.020	0.000	29.224	0.015	0.015	0.000	0.000	0.000	0.000
200	A	258	ALA	0	-0.013	0.016	30.885	0.013	0.013	0.000	0.000	0.000	0.000
201	A	259	THR	0	-0.023	-0.014	32.733	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	260	TRP	0	0.028	-0.005	29.683	0.001	0.001	0.000	0.000	0.000	0.000
203	A	261	PRO	0	-0.030	-0.022	34.646	0.006	0.006	0.000	0.000	0.000	0.000
204	A	262	SER	0	0.051	0.045	37.412	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	263	PHE	0	-0.013	-0.009	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	264	PRO	0	-0.010	-0.002	36.758	0.006	0.006	0.000	0.000	0.000	0.000
207	A	265	GLN	0	-0.006	-0.012	39.849	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	266	ASP	-1	-0.949	-0.957	42.448	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	267	ILE	0	-0.071	-0.027	41.934	0.001	0.001	0.000	0.000	0.000	0.000
210	A	268	PRO	0	-0.009	-0.006	46.176	0.004	0.004	0.000	0.000	0.000	0.000
211	A	269	ARG	1	0.832	0.918	47.225	0.077	0.077	0.000	0.000	0.000	0.000
212	A	270	LEU	0	-0.022	-0.012	51.718	0.002	0.002	0.000	0.000	0.000	0.000
213	A	271	THR	0	0.024	0.025	54.026	0.001	0.001	0.000	0.000	0.000	0.000
214	A	272	HIS	0	0.068	0.019	55.153	0.002	0.002	0.000	0.000	0.000	0.000
215	A	273	ALA	0	-0.006	-0.009	56.965	0.001	0.001	0.000	0.000	0.000	0.000
216	A	274	GLU	-1	-0.947	-0.978	58.608	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	275	ALA	0	0.061	0.026	55.481	0.000	0.000	0.000	0.000	0.000	0.000
218	A	276	LYS	1	0.907	0.958	57.321	0.045	0.045	0.000	0.000	0.000	0.000
219	A	277	ARG	1	0.931	0.970	59.871	0.048	0.048	0.000	0.000	0.000	0.000
220	A	278	ILE	0	0.057	0.036	57.081	0.001	0.001	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.003	0.001	55.107	0.000	0.000	0.000	0.000	0.000	0.000
222	A	280	LYS	1	0.930	0.975	58.899	0.042	0.042	0.000	0.000	0.000	0.000
223	A	281	GLU	-1	-1.038	-1.040	62.468	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.930	-0.964	59.901	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	283	LEU	0	-0.058	-0.025	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	284	GLY	0	-0.019	0.018	58.981	0.000	0.000	0.000	0.000	0.000	0.000
227	A	285	TYR	0	0.013	-0.012	56.164	0.000	0.000	0.000	0.000	0.000	0.000
228	A	286	PRO	0	-0.063	-0.029	60.034	0.001	0.001	0.000	0.000	0.000	0.000
229	A	287	VAL	0	0.002	0.009	57.711	0.000	0.000	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.013	0.004	58.899	0.002	0.002	0.000	0.000	0.000	0.000
231	A	289	GLN	0	-0.081	-0.058	59.494	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	290	ASP	-1	-0.871	-0.936	55.123	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	291	LEU	0	-0.064	-0.023	52.649	0.001	0.001	0.000	0.000	0.000	0.000
234	A	292	SER	0	0.012	0.018	52.511	0.000	0.000	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.849	-0.942	46.666	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	294	GLU	-1	-0.790	-0.880	49.476	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	295	ALA	0	-0.041	-0.021	51.808	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	296	GLU	-1	-0.891	-0.960	48.411	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	297	ARG	1	0.787	0.882	47.163	0.067	0.067	0.000	0.000	0.000	0.000
240	A	298	LEU	0	-0.032	-0.016	48.911	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	299	LEU	0	-0.014	-0.012	50.889	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	300	GLY	0	-0.010	-0.003	47.562	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	301	GLU	-1	-0.936	-0.973	48.245	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	302	TYR	0	0.041	0.023	49.813	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	303	ALA	0	-0.002	-0.004	48.521	0.001	0.001	0.000	0.000	0.000	0.000
246	A	304	LYS	1	0.873	0.934	43.163	0.105	0.105	0.000	0.000	0.000	0.000
247	A	305	GLU	-1	-0.980	-0.973	48.210	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	306	ARG	1	0.902	0.958	51.575	0.064	0.064	0.000	0.000	0.000	0.000
249	A	307	TRP	0	-0.023	-0.018	49.320	0.001	0.001	0.000	0.000	0.000	0.000
250	A	308	GLY	0	0.007	0.023	47.563	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	309	SER	0	-0.074	-0.040	44.726	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	310	ASP	-1	-0.825	-0.930	41.128	-0.114	-0.114	0.000	0.000	0.000	0.000
253	A	311	TRP	0	-0.013	-0.034	36.924	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	312	LEU	0	0.020	0.014	44.054	0.003	0.003	0.000	0.000	0.000	0.000
255	A	313	PHE	0	0.043	0.037	43.837	0.000	0.000	0.000	0.000	0.000	0.000
256	A	314	VAL	0	0.000	0.016	48.488	0.003	0.003	0.000	0.000	0.000	0.000
257	A	315	THR	0	0.059	0.004	50.963	0.001	0.001	0.000	0.000	0.000	0.000
258	A	316	ARG	1	0.912	0.954	53.281	0.050	0.050	0.000	0.000	0.000	0.000
259	A	317	TYR	0	0.037	0.022	50.909	0.002	0.002	0.000	0.000	0.000	0.000
260	A	318	PRO	0	0.021	0.012	56.164	0.001	0.001	0.000	0.000	0.000	0.000
261	A	319	ARG	1	1.018	1.009	58.090	0.036	0.036	0.000	0.000	0.000	0.000
262	A	320	SER	0	-0.052	-0.045	59.130	0.000	0.000	0.000	0.000	0.000	0.000
263	A	321	VAL	0	-0.028	-0.001	55.770	0.001	0.001	0.000	0.000	0.000	0.000
264	A	322	ARG	1	0.873	0.945	49.884	0.055	0.055	0.000	0.000	0.000	0.000
265	A	323	PRO	0	-0.007	-0.006	51.296	0.003	0.003	0.000	0.000	0.000	0.000
266	A	324	PHE	0	0.057	0.019	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	325	TYR	0	0.035	0.044	49.706	0.000	0.000	0.000	0.000	0.000	0.000
268	A	326	THR	0	-0.014	-0.010	53.041	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	327	TYR	0	-0.001	-0.003	54.456	0.002	0.002	0.000	0.000	0.000	0.000
270	A	328	PRO	0	-0.052	-0.031	56.460	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	329	GLU	-1	-0.815	-0.891	59.155	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.941	-0.982	61.719	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	331	ASP	-1	-0.883	-0.925	62.933	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	332	GLY	0	-0.006	0.008	63.971	0.000	0.000	0.000	0.000	0.000	0.000
275	A	333	THR	0	-0.112	-0.061	59.006	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	334	THR	0	-0.003	-0.017	55.951	0.001	0.001	0.000	0.000	0.000	0.000
277	A	335	ARG	1	0.851	0.926	53.985	0.046	0.046	0.000	0.000	0.000	0.000
278	A	336	SER	0	-0.027	-0.040	51.307	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	337	PHE	0	-0.028	-0.036	44.788	0.001	0.001	0.000	0.000	0.000	0.000
280	A	338	ASP	-1	-0.726	-0.829	46.846	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	339	LEU	0	-0.043	-0.021	41.041	0.000	0.000	0.000	0.000	0.000	0.000
282	A	340	LEU	0	-0.025	-0.007	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	341	PHE	0	0.009	-0.003	36.443	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	342	ARG	1	0.774	0.883	36.965	0.129	0.129	0.000	0.000	0.000	0.000
285	A	343	GLY	0	0.004	0.004	42.644	0.001	0.001	0.000	0.000	0.000	0.000
286	A	344	LEU	0	-0.052	-0.027	39.841	0.003	0.003	0.000	0.000	0.000	0.000
287	A	345	GLU	-1	-0.854	-0.915	43.045	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	346	ILE	0	-0.078	-0.051	38.466	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	347	THR	0	0.027	-0.009	40.031	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	348	SER	0	-0.002	0.018	42.543	0.004	0.004	0.000	0.000	0.000	0.000
291	A	349	GLY	0	-0.011	-0.024	44.685	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	350	GLY	0	-0.008	0.005	46.811	0.002	0.002	0.000	0.000	0.000	0.000
293	A	351	GLN	0	0.036	0.041	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	352	ARG	1	0.776	0.855	45.810	0.059	0.059	0.000	0.000	0.000	0.000
295	A	353	ILE	0	-0.016	0.003	52.573	0.000	0.000	0.000	0.000	0.000	0.000
296	A	354	HIS	0	0.034	0.012	54.030	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	355	ARG	1	0.916	0.966	55.632	0.034	0.034	0.000	0.000	0.000	0.000
298	A	356	TYR	0	0.054	0.013	59.335	0.000	0.000	0.000	0.000	0.000	0.000
299	A	357	GLU	-1	-0.901	-0.969	60.434	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	358	GLU	-1	-0.888	-0.939	60.869	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	359	LEU	0	-0.003	0.002	55.693	0.000	0.000	0.000	0.000	0.000	0.000
302	A	360	LEU	0	-0.025	-0.015	60.100	0.000	0.000	0.000	0.000	0.000	0.000
303	A	361	GLU	-1	-0.946	-0.972	63.120	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	362	SER	0	-0.088	-0.066	59.154	0.000	0.000	0.000	0.000	0.000	0.000
305	A	363	LEU	0	-0.017	-0.006	58.572	0.000	0.000	0.000	0.000	0.000	0.000
306	A	364	LYS	1	1.006	1.004	62.011	0.025	0.025	0.000	0.000	0.000	0.000
307	A	365	ALA	0	-0.029	0.006	64.247	0.000	0.000	0.000	0.000	0.000	0.000
308	A	366	LYS	1	0.840	0.930	58.464	0.038	0.038	0.000	0.000	0.000	0.000
309	A	367	GLY	0	-0.036	-0.012	63.759	0.000	0.000	0.000	0.000	0.000	0.000
310	A	368	MET	0	-0.095	-0.044	57.289	0.000	0.000	0.000	0.000	0.000	0.000
311	A	369	ASP	-1	-0.837	-0.941	62.891	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	370	PRO	0	-0.014	-0.021	62.195	0.000	0.000	0.000	0.000	0.000	0.000
313	A	371	GLU	-1	-0.918	-0.939	61.856	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	372	ALA	0	-0.040	-0.013	60.170	0.000	0.000	0.000	0.000	0.000	0.000
315	A	373	PHE	0	-0.053	-0.035	55.466	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	374	HIS	0	0.050	0.027	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	375	GLY	0	-0.020	-0.019	55.483	0.000	0.000	0.000	0.000	0.000	0.000
318	A	376	TYR	0	-0.085	-0.049	51.179	0.000	0.000	0.000	0.000	0.000	0.000
319	A	377	LEU	0	0.044	-0.007	54.428	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	378	GLU	-1	-0.841	-0.914	55.671	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	379	VAL	0	0.040	0.025	50.999	0.000	0.000	0.000	0.000	0.000	0.000
322	A	380	PHE	0	-0.041	-0.021	52.156	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	381	LYS	1	0.817	0.921	56.321	0.023	0.023	0.000	0.000	0.000	0.000
324	A	382	TYR	0	-0.090	-0.050	55.036	0.001	0.001	0.000	0.000	0.000	0.000
325	A	383	GLY	0	-0.029	-0.005	55.032	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	384	MET	0	0.018	0.027	49.626	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	385	PRO	0	0.016	0.018	50.107	0.001	0.001	0.000	0.000	0.000	0.000
328	A	386	PRO	0	0.017	0.008	52.304	0.000	0.000	0.000	0.000	0.000	0.000
329	A	387	HIS	0	0.011	0.013	48.331	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	388	GLY	0	0.027	0.003	47.703	0.002	0.002	0.000	0.000	0.000	0.000
331	A	389	GLY	0	0.038	0.039	44.418	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	390	PHE	0	-0.035	-0.023	39.215	0.002	0.002	0.000	0.000	0.000	0.000
333	A	391	ALA	0	0.018	0.028	39.980	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	392	ILE	0	0.041	0.024	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	393	GLY	0	0.025	0.007	37.130	0.000	0.000	0.000	0.000	0.000	0.000
336	A	394	ALA	0	-0.011	-0.014	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	395	GLU	-1	-0.808	-0.909	32.315	-0.113	-0.113	0.000	0.000	0.000	0.000
338	A	396	ARG	1	0.910	0.954	33.852	0.078	0.078	0.000	0.000	0.000	0.000
339	A	397	LEU	0	0.064	0.050	33.495	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	398	THR	0	0.018	-0.004	29.520	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	399	GLN	0	-0.054	-0.037	32.390	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	400	LYS	1	0.922	0.972	34.607	0.099	0.099	0.000	0.000	0.000	0.000
343	A	401	LEU	0	-0.014	0.010	30.801	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	402	LEU	0	-0.051	-0.044	28.379	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	403	GLY	0	0.012	0.024	32.477	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	404	LEU	0	-0.075	-0.039	30.733	0.002	0.002	0.000	0.000	0.000	0.000
347	A	405	PRO	0	-0.007	-0.008	34.755	0.007	0.007	0.000	0.000	0.000	0.000
348	A	406	ASN	0	0.048	0.021	36.290	0.006	0.006	0.000	0.000	0.000	0.000
349	A	407	VAL	0	0.129	0.064	35.470	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	408	ARG	1	0.897	0.936	34.339	0.081	0.081	0.000	0.000	0.000	0.000
351	A	409	TYR	0	-0.046	-0.033	31.645	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	410	ALA	0	0.017	0.029	29.928	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	411	ARG	1	0.963	1.004	29.940	0.092	0.092	0.000	0.000	0.000	0.000
354	A	412	ALA	0	-0.031	-0.020	26.362	0.000	0.000	0.000	0.000	0.000	0.000
355	A	413	PHE	0	-0.023	-0.032	25.112	0.001	0.001	0.000	0.000	0.000	0.000
356	A	414	PRO	0	0.010	0.023	30.604	0.008	0.008	0.000	0.000	0.000	0.000

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