FMO DATABASE

FMODB ID: Q14ZY

Calculation Name: 7LMC-A-Xray415

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LMC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-05-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Auto-FMO protocol ver. 2.20221222

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-4238657.348933
FMO2-HF: Nuclear repulsion	4116988.721722
FMO2-HF: Total energy	-121668.627211
FMO2-MP2: Total energy	-122012.316117

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:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.884	-5.434	0.249	-1.385	-1.314	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.018

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	PHE	0	0.042	0.021	3.885	-3.103	-1.979	-0.006	-0.680	-0.438	0.002
214	A	214	ASN	0	-0.081	-0.045	2.801	-3.099	-1.803	0.256	-0.704	-0.848	-0.006
215	A	215	GLY	0	0.001	0.012	4.639	1.254	1.284	-0.001	-0.001	-0.028	0.000
4	A	4	ARG	1	0.928	0.965	6.915	0.671	0.671	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.910	0.960	10.164	0.009	0.009	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.061	-0.028	7.908	0.090	0.090	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.030	13.919	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	-0.004	15.976	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.017	-0.026	16.578	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	-0.027	18.982	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.013	22.294	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.931	0.959	23.875	0.241	0.241	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.015	0.020	25.203	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.812	-0.884	24.441	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.019	28.583	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.038	30.361	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.024	0.010	30.017	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	0.016	33.481	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.030	0.023	37.111	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.040	-0.031	39.111	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.022	41.960	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.081	-0.028	44.841	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.003	47.814	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.005	48.874	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.005	43.777	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	-0.010	40.413	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.014	38.676	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.028	34.874	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.001	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.011	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.052	-0.038	35.002	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.002	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.897	36.501	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.845	-0.921	39.136	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.012	40.572	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	0.001	39.011	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.007	0.006	37.208	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.032	0.009	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.024	37.480	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.802	0.874	40.158	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.017	-0.013	39.888	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.028	0.018	42.870	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.031	-0.021	44.604	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.024	47.505	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.048	0.003	47.920	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.031	48.959	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.936	-0.967	49.912	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.894	51.030	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.010	44.740	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.009	0.021	49.176	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.036	-0.031	51.093	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.032	49.081	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.022	0.008	52.264	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.010	-0.052	46.235	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.927	51.129	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.834	-0.896	53.462	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.033	51.180	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.011	0.003	49.117	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.003	52.415	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.791	0.877	56.055	0.035	0.035	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.963	51.135	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.034	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	-0.005	51.014	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.080	0.033	50.798	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	0.009	52.117	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.008	46.596	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.024	0.019	47.030	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	0.000	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	-0.008	41.284	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.029	0.011	38.781	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.012	38.573	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.014	39.238	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.004	42.199	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.012	42.999	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.002	40.630	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.860	0.916	45.187	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.023	46.295	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.036	48.572	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.014	-0.001	50.349	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.840	0.926	48.134	0.047	0.047	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.010	47.245	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.017	45.934	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.023	0.003	41.225	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.012	42.026	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.013	40.912	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.004	38.191	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.015	41.576	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.943	41.566	0.085	0.085	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.021	43.025	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.929	43.876	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.003	42.479	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.839	-0.916	45.792	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.020	42.357	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.015	40.950	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.010	34.338	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	-0.002	36.972	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.950	31.864	0.079	0.079	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.008	31.817	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	0.001	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.912	0.921	28.642	0.213	0.213	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.074	-0.033	28.949	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.919	0.934	27.342	0.243	0.243	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.013	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.017	-0.004	28.136	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.887	30.976	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.017	25.913	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.004	27.810	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.009	0.003	27.251	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	0.006	24.349	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.016	-0.005	22.541	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.001	0.002	18.483	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	0.003	21.533	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	-0.004	19.452	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.011	21.714	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.022	0.000	24.105	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.024	25.882	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.062	-0.034	28.155	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.020	30.702	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.019	34.532	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.018	0.011	35.121	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.034	0.001	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.005	27.180	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.023	28.423	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.008	24.257	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.011	19.690	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.002	19.655	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.070	0.044	17.332	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.047	-0.014	19.654	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.013	21.526	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.047	-0.003	23.357	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.751	0.843	23.642	0.137	0.137	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.010	27.004	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.007	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.044	-0.036	31.554	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.058	-0.024	31.343	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.044	0.011	27.120	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.931	23.575	0.126	0.126	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.025	25.493	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.018	26.354	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.039	28.133	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.097	0.069	31.393	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.016	0.006	34.530	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.060	0.028	37.319	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.019	-0.019	32.388	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.006	0.023	33.574	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.034	-0.001	35.235	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.024	29.828	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.007	28.183	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.014	26.064	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.013	-0.028	21.833	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	0.003	21.023	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.027	20.234	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.886	-0.941	19.879	-0.526	-0.526	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.018	0.002	20.625	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.912	22.268	-0.200	-0.200	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.046	0.000	24.920	0.026	0.026	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.000	24.673	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.022	25.409	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	-0.003	26.315	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.011	26.869	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.022	28.645	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.007	0.025	30.539	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.045	0.021	31.612	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.035	-0.020	33.367	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.024	-0.008	36.569	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.912	34.408	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.011	-0.003	35.351	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.011	37.298	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.029	34.418	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.041	33.341	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.013	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.054	-0.048	30.698	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.021	32.378	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.046	0.001	33.813	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.001	34.723	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.857	33.181	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.056	-0.048	31.724	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.876	-0.915	34.939	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.026	-0.011	37.832	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.018	38.794	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.095	0.026	37.238	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.026	31.136	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	0.007	35.276	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.019	37.244	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.008	35.387	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	-0.006	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.807	42.092	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.942	43.569	0.042	0.042	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	0.014	45.448	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.046	-0.023	46.143	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.024	0.011	45.767	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.009	41.578	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.023	-0.001	40.866	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.001	0.008	35.202	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.013	36.760	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.013	-0.017	34.194	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.842	-0.918	29.116	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.051	29.583	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.033	-0.012	23.185	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	-0.009	22.465	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.034	21.892	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.011	20.426	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.023	18.190	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.028	17.112	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.021	-0.020	16.712	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.010	0.017	14.933	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.027	0.009	12.645	-0.125	-0.125	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.003	11.987	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.025	12.365	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	-0.002	8.918	-0.134	-0.134	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.005	7.371	-0.289	-0.289	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	0.001	8.187	0.105	0.105	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.067	-0.036	5.457	0.152	0.152	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.838	-0.940	7.370	0.434	0.434	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.965	0.971	10.127	0.127	0.127	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.082	-0.037	13.133	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.013	12.680	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.021	14.191	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.016	0.003	18.015	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.961	21.288	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.006	-0.007	23.929	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.037	24.199	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.013	0.007	26.103	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.008	28.535	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.015	28.392	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.013	30.268	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.871	-0.909	31.692	-0.087	-0.087	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.013	24.159	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	-0.014	29.284	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.021	0.013	31.062	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	-0.015	28.980	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.005	-0.002	28.409	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.009	0.001	29.518	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.971	32.208	0.055	0.055	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.009	28.293	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.007	0.003	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.006	22.534	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.889	27.115	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.008	27.772	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.014	23.583	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.010	-0.009	27.447	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.049	0.001	27.240	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.894	-0.947	26.729	-0.294	-0.294	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.052	0.026	23.636	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.043	-0.024	22.453	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.938	-0.960	22.757	-0.345	-0.345	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.015	-0.015	19.335	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.015	17.579	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.016	0.022	17.797	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.011	16.194	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.012	11.802	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.033	14.436	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.008	17.308	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.026	9.451	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.016	-0.028	11.322	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.025	0.001	13.984	0.072	0.072	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.007	0.022	14.557	0.060	0.060	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.043	18.071	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.028	20.327	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.010	21.486	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.909	-0.964	20.818	-0.175	-0.175	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.033	0.033	14.521	0.045	0.045	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.029	19.757	0.018	0.018	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.001	22.736	0.023	0.023	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	0.002	19.344	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.015	0.008	20.298	0.023	0.023	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.819	0.893	21.798	0.114	0.114	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.854	-0.932	23.576	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	-0.007	18.029	0.021	0.021	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.028	22.709	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.036	25.618	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.035	25.421	0.013	0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.032	24.706	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.047	-0.037	17.497	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.045	-0.029	20.673	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.019	22.095	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.931	0.974	13.624	-0.323	-0.323	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.031	-0.015	14.426	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.010	12.042	0.033	0.033	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	-0.003	7.072	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	0.002	9.998	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.014	12.327	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.013	15.419	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.007	-0.002	18.391	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.006	17.902	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.852	-0.925	15.919	-0.186	-0.186	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.827	17.796	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.876	18.842	-0.191	-0.191	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.021	12.419	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	-0.007	15.922	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.001	14.932	-0.102	-0.102	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.004	0.004	14.174	-0.126	-0.126	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.824	-0.905	13.439	-0.728	-0.728	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.020	-0.005	9.646	-0.232	-0.232	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.013	-0.002	9.375	-0.371	-0.371	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.870	0.939	10.458	0.552	0.552	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.016	6.847	-0.169	-0.169	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.032	0.011	5.446	-1.315	-1.315	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.017	-0.008	5.718	0.315	0.315	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.011	0.017	7.560	0.070	0.070	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.027	8.964	0.164	0.164	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.022	0.016	12.664	0.004	0.004	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.004	-0.019	14.023	0.031	0.031	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.031	0.009	18.114	0.053	0.053	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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