FMO DATABASE

FMODB ID: R5K68

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	OptAll
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	-4247032.326383
FMO2-HF: Nuclear repulsion	4125362.819362
FMO2-HF: Total energy	-121669.507021
FMO2-MP2: Total energy	-122013.215688

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.
-13.592	-11.925	4.82	-3.212	-3.275	-0.026

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 : -0.021 / q_NPA : -0.021

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	0.007	-0.004	3.857	-2.824	-1.416	-0.003	-0.787	-0.618	0.003
214	A	214	ASN	0	-0.049	-0.025	2.014	-9.883	-9.679	4.824	-2.418	-2.610	-0.029
215	A	215	GLY	0	0.012	0.020	4.012	1.812	1.867	-0.001	-0.007	-0.047	0.000
4	A	4	ARG	1	0.927	0.965	6.624	1.278	1.278	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.848	0.927	10.149	0.411	0.411	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.048	-0.023	7.620	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.019	13.697	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.010	16.276	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.022	16.741	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.010	19.393	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.033	22.746	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.891	0.941	24.219	0.269	0.269	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.017	25.339	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.806	-0.891	24.674	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.006	28.661	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.024	30.467	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.012	30.079	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.005	33.497	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.013	0.021	37.158	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.018	39.353	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.024	41.912	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.081	-0.034	44.875	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.010	48.108	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.010	49.180	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.009	44.375	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.009	-0.028	40.609	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.012	38.405	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.028	34.364	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	-0.008	36.756	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.005	31.284	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.024	35.162	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.005	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.878	36.552	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.914	39.238	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.011	40.722	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	0.002	38.936	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.009	37.012	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.003	37.655	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.027	37.524	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.821	0.876	40.200	0.093	0.093	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.025	39.810	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.010	42.841	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.021	-0.013	44.602	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.015	47.454	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.039	0.010	48.174	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.020	-0.039	48.765	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.932	-0.955	49.741	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.807	-0.892	51.120	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	-0.010	44.854	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.029	0.002	49.156	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.047	-0.047	51.286	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.035	48.881	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.009	51.771	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.038	46.172	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.848	-0.928	51.283	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.890	53.581	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.022	51.429	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.011	49.230	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.002	52.490	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.766	0.875	55.866	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.941	51.188	0.060	0.060	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.013	-0.021	54.109	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.001	51.393	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.059	0.019	51.013	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.019	0.018	51.959	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.022	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.018	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.001	-0.006	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.009	41.588	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.025	0.008	38.827	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.012	38.678	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	-0.010	39.410	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	0.000	42.095	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.013	43.082	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	-0.004	40.582	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.867	0.923	45.167	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.013	46.184	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.034	48.516	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.012	49.544	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.834	0.924	48.074	0.064	0.064	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.004	46.760	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.006	45.772	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.029	-0.008	40.954	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.018	41.786	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.014	40.970	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.000	38.174	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	41.603	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.944	41.407	0.104	0.104	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.007	43.181	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.838	0.925	43.972	0.084	0.084	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.010	42.662	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.808	-0.894	45.988	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.013	42.444	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.002	40.977	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.005	0.002	34.133	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	-0.006	37.051	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.801	0.887	31.988	0.119	0.119	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.006	31.790	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	-0.006	28.356	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.928	0.926	28.166	0.228	0.228	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.089	-0.053	28.914	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.914	0.940	27.032	0.269	0.269	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.007	30.761	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.023	28.274	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.888	30.071	0.154	0.154	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.011	26.130	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.003	27.781	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	-0.002	26.913	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.001	23.950	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.006	-0.001	22.058	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.031	17.836	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.016	20.925	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.011	19.293	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	-0.004	21.488	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.024	-0.007	23.969	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.030	25.980	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.016	28.290	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.022	31.043	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.015	34.733	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.012	35.349	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.012	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.011	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	-0.025	28.503	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.000	-0.002	24.337	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.014	19.763	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.010	19.654	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.059	0.038	16.878	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.010	19.593	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.005	21.224	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.019	23.087	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.758	0.846	23.243	0.221	0.221	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.014	26.812	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.070	-0.009	29.895	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.030	31.282	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.047	-0.019	30.912	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.004	26.740	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.869	0.925	22.629	0.248	0.248	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.021	25.160	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.020	26.121	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.037	-0.029	28.002	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.090	0.058	31.274	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.012	34.749	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.027	37.409	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.026	32.510	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.025	0.031	33.731	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.028	-0.008	35.290	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.035	-0.018	29.899	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.012	28.207	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.001	-0.007	26.083	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.011	-0.030	22.082	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.013	20.884	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.034	20.665	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.823	-0.909	19.604	-0.560	-0.560	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.004	-0.001	20.916	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.910	-0.928	22.447	-0.208	-0.208	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.031	0.007	24.567	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.033	0.006	25.067	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.016	25.254	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.019	26.541	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.010	26.590	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.014	28.593	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.011	0.020	30.424	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.028	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.046	-0.018	33.415	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.017	-0.010	36.110	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.844	-0.919	34.265	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.000	0.012	35.086	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.011	36.734	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.020	34.314	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.024	33.247	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.005	29.733	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.050	-0.046	30.222	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.013	32.216	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.004	34.339	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	0.003	35.112	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.856	33.122	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.028	31.834	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.873	-0.909	35.290	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	0.016	37.625	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.029	38.333	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.079	0.018	36.976	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.015	31.004	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.012	35.009	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.027	36.621	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	-0.004	34.856	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.003	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.694	-0.804	42.150	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.862	0.936	43.447	0.068	0.068	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.028	0.026	45.243	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.022	-0.015	45.761	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.016	0.018	45.243	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	-0.008	41.060	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	0.000	40.096	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.015	34.532	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.012	36.202	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.030	33.615	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.886	28.356	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.052	28.912	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.033	-0.009	22.540	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.017	0.017	22.026	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.018	-0.046	21.455	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.010	20.023	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.022	17.647	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.015	16.468	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.008	16.149	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.038	0.025	14.406	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.015	0.007	12.094	-0.142	-0.142	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.000	11.289	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.027	11.542	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.009	8.356	-0.158	-0.158	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	-0.008	6.717	-0.498	-0.498	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	-0.013	7.394	0.095	0.095	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.027	5.144	0.262	0.262	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.809	-0.921	7.085	0.355	0.355	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.960	0.965	9.698	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.073	-0.027	12.560	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.019	12.269	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	0.001	13.737	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.001	17.672	0.029	0.029	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.906	0.938	20.649	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.004	0.005	23.649	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.040	-0.007	23.871	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.023	-0.008	25.675	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.014	28.004	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.028	27.555	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.009	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.849	-0.908	30.912	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.013	23.380	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.010	28.520	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.017	0.005	30.202	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.019	28.353	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.002	27.562	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	-0.004	28.771	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.827	0.934	31.391	0.079	0.079	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.001	-0.006	27.878	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	-0.005	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	0.012	21.851	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.842	-0.893	26.435	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.033	-0.002	27.117	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.009	0.021	23.005	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.005	26.709	0.019	0.019	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.035	-0.005	26.605	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.869	-0.936	26.079	-0.308	-0.308	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.028	0.013	23.172	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.020	21.925	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.946	-0.964	22.137	-0.333	-0.333	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.007	-0.009	19.220	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.018	17.041	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.026	17.552	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.017	15.796	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.012	11.561	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.029	14.174	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.006	-0.008	16.825	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.060	-0.032	9.305	-0.147	-0.147	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.030	-0.033	10.768	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.032	-0.004	13.365	0.083	0.083	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.012	14.026	0.054	0.054	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.078	0.063	17.628	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.018	19.814	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.002	20.908	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.771	-0.873	20.307	-0.157	-0.157	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.006	13.988	0.042	0.042	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.026	19.094	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.008	22.248	0.019	0.019	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.024	-0.014	18.645	0.028	0.028	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	-0.003	19.532	0.018	0.018	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.814	0.903	20.976	0.126	0.126	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.831	-0.910	23.414	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	-0.003	17.446	0.018	0.018	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.015	22.131	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.107	-0.055	25.077	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.070	-0.037	25.184	0.017	0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.033	24.168	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.044	-0.026	17.044	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.038	20.309	0.033	0.033	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.024	21.802	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.943	12.746	-0.292	-0.292	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.023	-0.009	14.236	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	-0.005	11.633	0.033	0.033	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	-0.005	6.433	-0.065	-0.065	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.002	9.645	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.032	-0.017	12.421	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.004	15.114	0.026	0.026	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.017	-0.013	17.808	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.022	0.012	17.268	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.839	-0.909	15.644	-0.393	-0.393	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.848	17.222	-0.316	-0.316	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.774	-0.861	18.226	-0.289	-0.289	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.002	-0.020	12.182	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.006	15.512	0.008	0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.005	14.633	-0.118	-0.118	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.008	14.091	-0.110	-0.110	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.817	-0.871	13.287	-0.807	-0.807	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.006	9.462	-0.236	-0.236	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.021	0.004	9.267	-0.340	-0.340	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.847	0.919	10.392	0.607	0.607	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.008	6.443	-0.269	-0.269	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.029	0.009	5.289	-1.281	-1.281	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.001	0.007	5.427	0.297	0.297	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.010	0.015	7.213	0.134	0.134	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.033	8.639	0.134	0.134	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.015	0.009	12.176	0.038	0.038	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.011	-0.007	13.203	0.035	0.035	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.038	0.005	17.542	0.050	0.050	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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