FMO DATABASE

FMODB ID: 529RZ

Calculation Name: 5MQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3448344.80042
FMO2-HF: Nuclear repulsion	3339941.770652
FMO2-HF: Total energy	-108403.029768
FMO2-MP2: Total energy	-108723.229422

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.
-29.021	-21.769	13.376	-9.674	-10.954	-0.034

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 : 0.017 / q_NPA : 0.015

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	SER	0	-0.056	-0.026	2.108	-8.334	-4.326	4.214	-4.137	-4.085	0.041
4	A	4	GLY	0	0.026	0.005	2.082	-8.686	-8.140	4.091	-2.258	-2.379	-0.028
5	A	5	THR	0	-0.010	-0.006	4.811	0.404	0.441	-0.001	-0.009	-0.026	0.000
6	A	6	GLU	-1	-0.916	-0.941	6.486	-0.507	-0.507	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.017	-0.022	6.849	-0.458	-0.458	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.035	0.000	2.558	-5.145	-4.116	0.807	-0.904	-0.932	-0.011
9	A	9	ASN	0	0.021	0.028	6.230	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.021	0.031	9.125	0.292	0.292	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.992	0.991	12.266	0.381	0.381	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.020	-0.017	15.023	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.059	0.023	9.509	0.140	0.140	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.015	-0.019	11.983	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.102	-0.037	13.441	0.073	0.073	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.036	-0.011	14.050	0.081	0.081	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.069	-0.045	9.515	0.074	0.074	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.836	-0.867	10.548	-0.963	-0.963	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.019	-0.026	6.324	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.804	-0.889	2.453	-6.242	-4.934	4.232	-2.270	-3.270	-0.036
21	A	21	SER	0	0.024	0.025	5.897	0.474	0.474	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.022	-0.002	7.999	0.088	0.088	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.049	-0.030	9.402	0.197	0.197	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.791	0.887	2.919	-0.194	0.130	0.033	-0.096	-0.262	0.000
25	A	25	SER	0	0.009	0.011	8.880	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.845	-0.929	11.799	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.052	-0.012	11.802	0.059	0.059	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.099	-0.072	13.192	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.018	-0.019	17.228	0.066	0.066	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.004	0.009	21.017	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.011	-0.004	23.916	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.040	0.012	26.005	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.003	-0.017	29.096	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.007	-0.008	30.885	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.046	-0.017	32.204	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.011	-0.004	31.015	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.012	-0.006	33.802	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.017	0.008	35.624	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.951	-0.970	35.357	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.008	-0.015	30.050	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.006	0.015	28.660	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.009	-0.005	28.441	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.030	0.009	28.310	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.093	0.034	27.764	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.846	0.911	32.596	0.159	0.159	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.008	-0.015	34.515	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.029	0.017	33.750	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.003	0.002	36.162	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.807	0.923	38.659	0.114	0.114	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.922	0.969	39.076	0.107	0.107	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.006	0.003	42.310	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.012	0.018	42.729	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	-0.006	46.221	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.859	0.948	45.135	0.078	0.078	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.847	0.934	48.105	0.057	0.057	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.032	0.025	51.494	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.100	-0.069	55.185	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.059	0.018	58.435	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.023	0.003	58.860	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.009	-0.003	61.521	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.050	0.030	64.196	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.821	0.884	66.515	0.034	0.034	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.875	0.943	64.203	0.043	0.043	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.039	0.012	66.843	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.030	-0.032	63.267	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.746	-0.823	58.502	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.016	-0.017	58.524	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.031	0.019	52.570	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.733	-0.859	49.776	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.010	0.011	48.187	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.029	-0.025	45.670	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.025	-0.022	45.304	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.018	-0.010	46.501	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	0.000	40.501	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.781	-0.848	41.216	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.028	-0.013	40.109	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.078	-0.024	42.164	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.890	0.908	43.884	0.079	0.079	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.017	0.022	42.134	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.826	-0.902	45.267	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.009	0.003	46.899	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.010	-0.005	49.323	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.001	52.536	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.029	0.001	52.199	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.019	0.007	57.512	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.785	-0.856	60.495	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.024	-0.029	62.256	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.876	-0.901	65.539	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.004	-0.013	62.838	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.786	0.878	64.215	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.783	-0.872	58.553	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.020	-0.017	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.817	0.891	54.364	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.026	0.007	50.643	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.056	0.041	48.473	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.007	-0.001	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.003	-0.007	47.850	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.020	0.016	42.007	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.013	0.011	48.862	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.026	-0.019	51.948	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.031	-0.032	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.014	0.002	45.993	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.007	-0.003	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.049	-0.022	42.316	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.015	-0.042	37.693	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.003	-0.004	37.900	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.016	-0.004	38.295	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.000	0.007	34.357	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.015	0.001	32.887	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.022	0.003	33.863	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.764	-0.887	35.684	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.037	-0.002	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.026	-0.017	29.669	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.014	0.020	33.083	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.042	-0.019	35.163	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.021	-0.023	36.494	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.866	0.918	37.097	0.123	0.123	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.037	0.023	40.495	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	-0.018	43.149	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.014	0.002	44.835	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.778	0.870	45.317	0.086	0.086	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.003	-0.006	48.087	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.863	0.933	49.441	0.069	0.069	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.014	-0.008	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.040	0.028	55.663	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.027	0.007	58.026	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.743	-0.855	61.355	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.974	0.966	64.282	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.007	0.004	66.978	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.040	-0.011	64.593	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.853	-0.917	67.225	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.013	-0.011	65.975	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.001	-0.008	60.166	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.817	0.900	61.961	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.011	0.019	57.272	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.004	-0.030	59.251	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	0.004	54.198	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.014	-0.003	57.076	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.074	0.021	55.854	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.057	-0.015	53.063	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.042	-0.040	56.327	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.010	0.008	58.605	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.004	-0.006	55.546	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.024	0.011	59.497	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.070	-0.038	62.425	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.900	-0.941	62.837	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.050	-0.018	64.004	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.022	0.014	61.868	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.009	-0.006	63.891	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.008	0.003	64.703	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.056	-0.022	66.771	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.011	-0.005	62.718	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.022	0.003	65.954	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.006	0.008	62.951	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.019	0.012	60.281	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.013	-0.004	56.824	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.006	0.015	59.919	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.011	0.007	58.771	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.022	-0.026	60.746	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.759	-0.854	58.386	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.019	-0.030	62.469	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.018	0.021	61.352	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.052	-0.030	64.180	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.042	-0.013	65.052	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.757	0.851	56.325	0.052	0.052	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.004	0.014	61.047	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.044	-0.025	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.017	0.027	57.562	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.862	-0.925	52.599	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.037	0.003	53.369	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.022	0.011	46.942	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.006	0.012	50.116	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.005	-0.001	49.005	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.006	-0.021	43.519	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.021	-0.007	47.409	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.061	0.018	46.156	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.002	0.011	47.708	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.035	-0.015	42.964	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.019	0.022	38.007	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.002	-0.011	38.314	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.051	0.049	40.508	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.058	0.014	40.725	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.044	-0.030	37.528	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.819	0.900	35.570	0.128	0.128	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.025	-0.006	42.792	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.014	-0.014	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.041	0.016	45.217	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.862	-0.904	45.841	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.053	-0.053	47.877	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.021	0.018	49.249	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.010	-0.012	45.431	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.022	-0.033	48.018	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.003	0.001	42.829	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.028	-0.019	44.051	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.065	0.026	46.382	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.852	0.966	48.599	0.065	0.065	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.045	-0.025	50.571	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.014	0.019	52.861	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.026	0.004	53.103	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.769	-0.853	55.981	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.003	-0.002	55.887	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.031	-0.006	60.137	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.048	-0.020	63.239	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.013	0.016	65.706	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.071	0.029	69.153	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.018	0.028	68.309	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.004	-0.027	64.836	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.038	-0.005	64.248	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.025	-0.008	61.394	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.793	0.896	58.949	0.045	0.045	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.016	0.010	54.998	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.028	-0.064	52.575	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.028	0.018	49.154	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.004	0.003	44.889	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.049	0.002	43.665	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.005	-0.003	40.689	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.048	0.023	42.797	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.821	-0.907	42.346	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.850	-0.928	40.940	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.074	-0.001	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.800	-0.884	34.970	-0.150	-0.150	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.016	0.005	33.945	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.016	0.005	33.042	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.009	-0.003	29.466	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.020	0.004	25.180	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.031	-0.021	28.694	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.011	0.008	27.578	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.031	-0.011	27.475	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.033	0.024	30.027	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.033	0.024	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.071	-0.046	34.506	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.020	0.012	36.884	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.010	0.013	34.506	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.049	0.019	38.714	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.022	0.017	39.956	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.009	-0.023	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.033	-0.022	43.996	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.024	-0.008	46.045	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.033	-0.016	42.459	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.005	-0.005	47.852	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.005	0.019	51.113	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.898	0.943	53.375	0.029	0.029	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.004	0.001	57.051	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.807	0.891	59.814	0.022	0.022	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.021	0.020	61.728	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.021	0.008	60.678	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.762	0.878	54.785	0.038	0.038	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.030	0.022	52.436	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.034	-0.052	50.136	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.857	-0.921	44.852	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.024	0.000	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.833	0.888	47.222	0.050	0.050	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.063	-0.046	49.406	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.746	-0.827	51.455	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.023	-0.021	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.003	-0.015	47.672	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.788	-0.898	50.285	-0.062	-0.062	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.035	-0.011	52.940	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.033	-0.020	53.116	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.819	0.911	47.117	0.064	0.064	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.855	-0.935	53.540	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.044	-0.012	54.329	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.044	0.036	50.901	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.745	-0.841	55.158	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.032	-0.028	55.478	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.080	-0.030	56.424	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.007	-0.008	57.361	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.015	0.002	54.612	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.077	-0.035	57.789	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.032	-0.033	57.101	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.012	0.006	53.309	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.776	0.864	47.775	0.062	0.062	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.013	-0.028	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.066	-0.028	42.278	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.872	-0.904	44.798	-0.066	-0.066	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.925	-0.979	40.388	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.006	-0.033	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.820	-0.884	43.593	-0.064	-0.064	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.090	-0.022	37.335	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.045	-0.021	36.953	-0.004	-0.004	0.000	0.000	0.000	0.000

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