FMO DATABASE

FMODB ID: 6NMJZ

Calculation Name: 5NCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCS

Chain ID: A

ChEMBL ID:

UniProt ID: G8UQY8

Base Structure: X-ray

Registration Date: 2023-09-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6338151.620743
FMO2-HF: Nuclear repulsion	6189130.144195
FMO2-HF: Total energy	-149021.476548
FMO2-MP2: Total energy	-149448.943304

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
-2.81	2.28	0.53	-2.423	-3.198	-0.012

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.002

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	-2	GLY	0	0.036	0.025	3.876	-0.341	1.237	-0.007	-0.698	-0.874	0.003
4	A	-1	SER	0	0.002	-0.012	5.536	0.476	0.476	0.000	0.000	0.000	0.000
5	A	39	GLU	-1	-0.829	-0.882	5.974	-3.242	-3.242	0.000	0.000	0.000	0.000
6	A	40	LYS	1	0.841	0.926	7.862	1.094	1.094	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.007	0.012	9.513	0.250	0.250	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.827	-0.907	12.568	-0.415	-0.415	0.000	0.000	0.000	0.000
9	A	43	LYS	1	0.886	0.960	6.512	1.781	1.781	0.000	0.000	0.000	0.000
10	A	44	ASP	-1	-0.731	-0.832	12.672	-0.562	-0.562	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.025	-0.025	14.895	0.109	0.109	0.000	0.000	0.000	0.000
12	A	46	ALA	0	-0.020	-0.013	15.485	0.060	0.060	0.000	0.000	0.000	0.000
13	A	47	PHE	0	-0.016	-0.011	15.979	0.060	0.060	0.000	0.000	0.000	0.000
14	A	48	ALA	0	-0.006	-0.010	17.862	0.049	0.049	0.000	0.000	0.000	0.000
15	A	49	PHE	0	-0.001	-0.012	20.121	0.033	0.033	0.000	0.000	0.000	0.000
16	A	50	ASP	-1	-0.780	-0.865	19.765	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	51	LEU	0	0.012	0.010	21.596	0.030	0.030	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.016	0.001	23.293	0.024	0.024	0.000	0.000	0.000	0.000
19	A	53	GLN	0	-0.025	-0.024	24.976	0.018	0.018	0.000	0.000	0.000	0.000
20	A	54	THR	0	-0.004	0.004	24.360	0.021	0.021	0.000	0.000	0.000	0.000
21	A	55	THR	0	-0.052	-0.057	26.547	0.017	0.017	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.735	0.844	28.846	0.107	0.107	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.775	0.885	29.767	0.091	0.091	0.000	0.000	0.000	0.000
24	A	58	HIS	0	-0.090	-0.054	29.222	0.014	0.014	0.000	0.000	0.000	0.000
25	A	59	VAL	0	-0.026	-0.006	32.053	0.004	0.004	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.029	-0.040	34.729	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.886	-0.916	36.804	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.007	0.000	37.442	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	63	ASN	0	-0.031	-0.015	36.302	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	64	VAL	0	0.026	0.016	30.146	0.003	0.003	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.011	-0.007	29.624	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	66	ILE	0	0.043	0.043	24.863	0.010	0.010	0.000	0.000	0.000	0.000
33	A	67	SER	0	0.009	-0.005	23.616	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.035	0.013	20.330	0.004	0.004	0.000	0.000	0.000	0.000
35	A	69	LEU	0	0.065	0.044	16.404	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	70	SER	0	0.026	-0.010	18.501	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.042	-0.016	20.558	0.019	0.019	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.004	-0.011	14.609	0.033	0.033	0.000	0.000	0.000	0.000
39	A	73	MET	0	-0.017	-0.002	15.985	0.040	0.040	0.000	0.000	0.000	0.000
40	A	74	ALA	0	-0.002	-0.019	17.427	0.034	0.034	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.003	-0.005	17.718	0.033	0.033	0.000	0.000	0.000	0.000
42	A	76	ASN	0	0.049	0.019	13.064	0.012	0.012	0.000	0.000	0.000	0.000
43	A	77	MET	0	-0.052	0.014	15.738	0.042	0.042	0.000	0.000	0.000	0.000
44	A	78	THR	0	-0.017	-0.028	18.545	0.027	0.027	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.022	-0.009	12.238	0.031	0.031	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.013	-0.019	14.744	0.085	0.085	0.000	0.000	0.000	0.000
47	A	81	GLY	0	-0.008	-0.003	16.405	0.032	0.032	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.043	-0.004	17.286	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.010	-0.005	17.517	0.041	0.041	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.051	0.019	17.899	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	85	VAL	0	0.075	0.023	17.483	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	86	THR	0	-0.009	0.020	18.762	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	87	ALA	0	0.043	0.004	14.573	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.907	-0.947	13.969	0.209	0.209	0.000	0.000	0.000	0.000
55	A	89	GLU	-1	-0.777	-0.886	14.825	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	90	MET	0	-0.044	-0.021	16.090	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.897	0.945	8.349	-0.407	-0.407	0.000	0.000	0.000	0.000
58	A	92	THR	0	-0.029	-0.028	12.267	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	93	ALA	0	0.006	0.012	14.218	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.054	-0.031	13.364	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	95	ARG	1	0.824	0.906	12.142	0.232	0.232	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.824	-0.919	8.635	-0.673	-0.673	0.000	0.000	0.000	0.000
63	A	97	THR	0	-0.013	-0.015	7.652	0.038	0.038	0.000	0.000	0.000	0.000
64	A	98	GLY	0	-0.029	-0.014	5.203	-0.361	-0.361	0.000	0.000	0.000	0.000
65	A	99	TYR	0	-0.051	-0.038	2.818	0.947	1.997	0.059	-0.264	-0.845	0.000
66	A	100	THR	0	0.003	-0.032	4.523	-0.533	-0.395	-0.001	-0.009	-0.128	0.000
67	A	101	MET	0	-0.005	-0.017	6.921	-0.447	-0.447	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.935	-0.960	7.407	0.513	0.513	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.775	-0.867	2.827	-1.806	0.518	0.479	-1.452	-1.351	-0.015
70	A	104	ILE	0	-0.024	-0.008	5.963	-0.285	-0.285	0.000	0.000	0.000	0.000
71	A	105	ASN	0	0.020	0.030	8.965	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	106	GLU	-1	-0.879	-0.935	9.238	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	107	TYR	0	-0.042	-0.023	8.653	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	108	SER	0	-0.012	-0.024	10.492	0.023	0.023	0.000	0.000	0.000	0.000
75	A	109	HIS	0	-0.026	-0.005	13.635	0.052	0.052	0.000	0.000	0.000	0.000
76	A	110	SER	0	-0.043	-0.043	12.350	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	111	LEU	0	0.010	0.009	14.090	0.035	0.035	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.863	0.919	15.833	0.218	0.218	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.764	-0.881	18.371	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.063	-0.001	18.448	0.027	0.027	0.000	0.000	0.000	0.000
81	A	115	LEU	0	0.024	-0.007	18.940	0.029	0.029	0.000	0.000	0.000	0.000
82	A	116	LEU	0	-0.037	-0.023	21.835	0.021	0.021	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.835	0.903	21.157	0.215	0.215	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.019	0.012	22.889	0.010	0.010	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.737	-0.834	25.145	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	120	PRO	0	-0.018	-0.011	28.717	0.005	0.005	0.000	0.000	0.000	0.000
87	A	121	SER	0	-0.109	-0.061	31.461	0.009	0.009	0.000	0.000	0.000	0.000
88	A	122	THR	0	-0.049	-0.047	29.492	0.006	0.006	0.000	0.000	0.000	0.000
89	A	123	THR	0	-0.039	-0.012	30.913	0.001	0.001	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.008	-0.017	25.235	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.020	0.014	27.043	0.006	0.006	0.000	0.000	0.000	0.000
92	A	126	MET	0	-0.015	-0.011	21.060	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	127	ALA	0	0.004	0.027	24.485	0.002	0.002	0.000	0.000	0.000	0.000
94	A	128	ASN	0	0.020	-0.012	21.495	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	129	SER	0	-0.004	-0.012	25.224	0.010	0.010	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.039	0.023	22.414	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	131	TRP	0	-0.022	-0.008	26.969	0.010	0.010	0.000	0.000	0.000	0.000
98	A	132	TYR	0	0.032	0.012	29.167	0.000	0.000	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.972	0.991	31.249	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	134	GLN	0	-0.056	-0.027	34.089	0.005	0.005	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.003	-0.022	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	136	GLU	-1	-0.776	-0.856	30.116	0.074	0.074	0.000	0.000	0.000	0.000
103	A	137	LEU	0	-0.032	-0.018	31.490	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	138	VAL	0	0.006	0.002	25.418	0.006	0.006	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.818	0.908	24.384	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.875	-0.953	24.145	0.056	0.056	0.000	0.000	0.000	0.000
107	A	141	PRO	0	-0.015	-0.012	19.892	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.044	0.042	19.919	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	143	ILE	0	-0.010	0.004	21.006	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	144	LEU	0	-0.001	0.001	21.158	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	145	ALA	0	0.025	0.032	16.705	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	146	ASN	0	-0.017	-0.028	18.266	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	147	ARG	1	0.884	0.930	20.510	0.017	0.017	0.000	0.000	0.000	0.000
114	A	148	THR	0	-0.059	-0.038	17.514	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	149	HIS	0	0.022	0.007	13.931	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	150	TYR	0	0.003	-0.032	13.969	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	151	ASP	-1	-0.809	-0.879	19.585	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	152	ALA	0	-0.013	-0.006	22.189	0.004	0.004	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.850	-0.918	23.874	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	154	VAL	0	0.039	0.011	24.104	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	155	LYS	1	0.814	0.899	27.315	0.031	0.031	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.054	0.041	31.087	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	157	VAL	0	-0.039	-0.032	33.512	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	158	ASP	-1	-0.766	-0.861	36.433	0.004	0.004	0.000	0.000	0.000	0.000
125	A	159	PHE	0	-0.051	-0.020	32.889	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.026	-0.034	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.033	0.003	42.038	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	162	PRO	0	0.007	-0.008	42.870	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	163	ALA	0	0.007	0.013	43.267	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	THR	0	0.006	-0.019	37.436	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.016	0.021	38.528	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.004	-0.009	39.357	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	167	ALA	0	0.014	0.019	38.098	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	168	ILE	0	0.014	0.010	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	169	ASN	0	-0.021	-0.029	35.097	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	170	GLY	0	0.055	0.031	37.131	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	171	TRP	0	-0.067	-0.032	28.396	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	172	CYS	0	-0.008	-0.008	32.734	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.011	0.026	33.803	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.026	-0.004	32.651	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.815	0.910	26.810	0.068	0.068	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.065	-0.062	30.886	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	177	ASN	0	-0.047	-0.013	32.892	0.002	0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.886	-0.952	35.985	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.846	0.939	34.585	0.087	0.087	0.000	0.000	0.000	0.000
146	A	180	ILE	0	-0.050	-0.034	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	181	THR	0	0.024	0.023	35.815	0.002	0.002	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.836	0.907	38.067	0.046	0.046	0.000	0.000	0.000	0.000
149	A	183	ILE	0	0.018	0.006	31.062	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.012	-0.003	33.566	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.841	-0.908	37.297	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	186	TYR	0	0.026	0.003	39.598	0.003	0.003	0.000	0.000	0.000	0.000
153	A	187	ILE	0	0.014	0.007	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	188	PRO	0	-0.027	0.018	37.304	0.001	0.001	0.000	0.000	0.000	0.000
155	A	189	GLY	0	0.076	0.011	38.648	0.001	0.001	0.000	0.000	0.000	0.000
156	A	190	ASN	0	-0.051	-0.027	38.691	0.001	0.001	0.000	0.000	0.000	0.000
157	A	191	ALA	0	-0.013	0.007	34.194	0.002	0.002	0.000	0.000	0.000	0.000
158	A	192	PHE	0	0.023	0.009	31.093	0.002	0.002	0.000	0.000	0.000	0.000
159	A	193	MET	0	0.031	0.005	24.402	0.003	0.003	0.000	0.000	0.000	0.000
160	A	194	TYR	0	-0.013	-0.021	29.499	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.038	0.037	22.312	0.003	0.003	0.000	0.000	0.000	0.000
162	A	196	ILE	0	-0.061	-0.038	26.555	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	197	ASN	0	0.040	0.010	24.128	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.003	0.001	26.576	0.002	0.002	0.000	0.000	0.000	0.000
165	A	199	VAL	0	-0.031	-0.007	25.407	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	200	TYR	0	-0.001	-0.001	28.223	0.006	0.006	0.000	0.000	0.000	0.000
167	A	201	PHE	0	0.028	0.013	28.012	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	202	LYS	1	0.777	0.853	31.174	0.105	0.105	0.000	0.000	0.000	0.000
169	A	203	GLY	0	0.084	0.065	33.079	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	ILE	0	-0.019	-0.006	33.729	0.008	0.008	0.000	0.000	0.000	0.000
171	A	205	TRP	0	-0.007	-0.020	33.960	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	206	VAL	0	0.014	0.019	33.506	0.004	0.004	0.000	0.000	0.000	0.000
173	A	207	THR	0	0.004	0.006	36.357	0.005	0.005	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.035	-0.001	39.781	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	PHE	0	0.019	0.007	39.702	0.003	0.003	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.871	0.914	44.131	0.065	0.065	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.933	0.936	46.742	0.068	0.068	0.000	0.000	0.000	0.000
178	A	212	SER	0	-0.003	-0.011	49.472	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.851	-0.899	48.990	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	214	THR	0	0.014	-0.008	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.759	0.897	49.794	0.061	0.061	0.000	0.000	0.000	0.000
182	A	216	ARG	1	0.810	0.891	50.758	0.052	0.052	0.000	0.000	0.000	0.000
183	A	217	ALA	0	0.009	0.003	49.840	0.001	0.001	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.020	0.009	50.502	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	PHE	0	-0.038	-0.022	41.297	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.868	0.926	46.158	0.071	0.071	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.863	0.894	44.239	0.055	0.055	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.014	-0.007	40.900	0.001	0.001	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.826	-0.870	42.953	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	224	GLY	0	0.019	0.018	45.984	0.003	0.003	0.000	0.000	0.000	0.000
191	A	225	THR	0	-0.083	-0.052	48.281	0.003	0.003	0.000	0.000	0.000	0.000
192	A	226	THR	0	-0.036	-0.021	48.697	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	227	GLN	0	0.007	-0.001	45.703	0.001	0.001	0.000	0.000	0.000	0.000
194	A	228	GLU	-1	-0.824	-0.905	50.343	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	229	VAL	0	-0.038	-0.016	46.033	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.022	-0.033	47.722	0.004	0.004	0.000	0.000	0.000	0.000
197	A	231	MET	0	-0.017	0.009	45.839	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	232	MET	0	0.024	0.033	40.822	0.004	0.004	0.000	0.000	0.000	0.000
199	A	233	ALA	0	-0.025	-0.022	45.704	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	234	GLN	0	-0.017	-0.020	40.821	0.001	0.001	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.917	0.957	44.708	0.067	0.067	0.000	0.000	0.000	0.000
202	A	236	SER	0	0.049	0.040	40.395	0.002	0.002	0.000	0.000	0.000	0.000
203	A	237	THR	0	-0.032	-0.017	37.319	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	PHE	0	0.027	0.016	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.024	0.016	32.232	0.001	0.001	0.000	0.000	0.000	0.000
206	A	240	TYR	0	-0.013	-0.042	33.278	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	THR	0	0.000	-0.007	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	242	THR	0	-0.005	0.001	34.061	0.005	0.005	0.000	0.000	0.000	0.000
209	A	243	ASP	-1	-0.782	-0.863	31.464	-0.156	-0.156	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.866	-0.931	34.476	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	245	CYS	0	-0.134	-0.042	33.565	0.008	0.008	0.000	0.000	0.000	0.000
212	A	247	GLN	0	0.070	0.063	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	248	TYR	0	-0.029	-0.057	30.855	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	249	LEU	0	-0.024	-0.019	33.712	0.004	0.004	0.000	0.000	0.000	0.000
215	A	250	GLU	-1	-0.785	-0.847	27.554	-0.223	-0.223	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.073	-0.040	31.778	0.011	0.011	0.000	0.000	0.000	0.000
217	A	252	ASP	-1	-0.754	-0.870	30.280	-0.185	-0.185	0.000	0.000	0.000	0.000
218	A	253	TYR	0	-0.021	-0.025	30.053	0.010	0.010	0.000	0.000	0.000	0.000
219	A	254	GLY	0	0.072	0.038	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	255	ASN	0	-0.083	-0.059	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.844	0.920	29.487	0.126	0.126	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.040	0.040	24.789	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	258	PHE	0	-0.006	-0.004	23.802	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	259	SER	0	-0.038	-0.043	26.931	0.011	0.011	0.000	0.000	0.000	0.000
225	A	260	MET	0	-0.010	0.012	27.956	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.024	-0.012	26.598	0.005	0.005	0.000	0.000	0.000	0.000
227	A	262	VAL	0	-0.004	-0.008	30.325	0.000	0.000	0.000	0.000	0.000	0.000
228	A	263	MET	0	0.007	-0.002	27.583	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.006	0.010	33.713	0.005	0.005	0.000	0.000	0.000	0.000
230	A	265	PRO	0	0.022	0.014	36.461	0.000	0.000	0.000	0.000	0.000	0.000
231	A	266	ASN	0	-0.005	-0.010	37.995	0.004	0.004	0.000	0.000	0.000	0.000
232	A	267	GLU	-1	-0.945	-0.982	40.774	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	268	GLY	0	-0.025	-0.006	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	269	GLN	0	0.001	0.011	38.388	0.001	0.001	0.000	0.000	0.000	0.000
235	A	270	THR	0	-0.082	-0.082	38.251	0.002	0.002	0.000	0.000	0.000	0.000
236	A	271	THR	0	-0.016	-0.048	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	272	ARG	1	0.879	0.933	33.201	0.086	0.086	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.768	-0.855	33.004	-0.101	-0.101	0.000	0.000	0.000	0.000
239	A	274	VAL	0	0.007	-0.011	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	275	ILE	0	-0.045	-0.025	28.732	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.856	-0.920	28.136	-0.116	-0.116	0.000	0.000	0.000	0.000
242	A	277	GLN	0	-0.052	-0.006	28.576	0.002	0.002	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.083	-0.034	25.332	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	279	ASP	-1	-0.715	-0.842	21.617	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	280	ASN	0	-0.008	-0.041	16.475	0.046	0.046	0.000	0.000	0.000	0.000
246	A	281	LYS	1	0.818	0.912	19.871	0.204	0.204	0.000	0.000	0.000	0.000
247	A	282	HIS	0	-0.018	-0.034	21.790	0.001	0.001	0.000	0.000	0.000	0.000
248	A	283	TRP	0	0.032	0.017	20.415	0.029	0.029	0.000	0.000	0.000	0.000
249	A	284	SER	0	0.054	0.025	20.044	0.016	0.016	0.000	0.000	0.000	0.000
250	A	285	MET	0	-0.058	-0.013	22.237	0.010	0.010	0.000	0.000	0.000	0.000
251	A	286	ILE	0	0.025	0.016	25.830	0.010	0.010	0.000	0.000	0.000	0.000
252	A	287	ILE	0	0.014	0.004	22.643	0.014	0.014	0.000	0.000	0.000	0.000
253	A	288	LYS	1	0.849	0.906	21.721	0.291	0.291	0.000	0.000	0.000	0.000
254	A	289	GLY	0	0.029	0.032	26.272	0.015	0.015	0.000	0.000	0.000	0.000
255	A	290	ILE	0	-0.056	-0.006	28.760	0.017	0.017	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.835	0.907	29.371	0.165	0.165	0.000	0.000	0.000	0.000
257	A	292	PRO	0	0.003	0.021	32.892	0.003	0.003	0.000	0.000	0.000	0.000
258	A	293	THR	0	0.000	-0.010	35.349	0.008	0.008	0.000	0.000	0.000	0.000
259	A	294	GLN	0	0.026	0.020	38.585	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	295	VAL	0	0.007	-0.006	38.936	0.002	0.002	0.000	0.000	0.000	0.000
261	A	296	SER	0	-0.086	-0.038	42.203	0.002	0.002	0.000	0.000	0.000	0.000
262	A	297	LEU	0	0.027	0.015	39.655	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.865	0.923	43.467	0.073	0.073	0.000	0.000	0.000	0.000
264	A	299	MET	0	0.043	0.021	36.651	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	300	PRO	0	-0.005	0.010	41.273	0.004	0.004	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.798	0.862	41.628	0.064	0.064	0.000	0.000	0.000	0.000
267	A	302	PHE	0	-0.034	-0.028	35.537	0.003	0.003	0.000	0.000	0.000	0.000
268	A	303	LYS	1	0.884	0.933	38.461	0.070	0.070	0.000	0.000	0.000	0.000
269	A	304	THR	0	-0.033	-0.009	34.617	0.006	0.006	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.822	-0.892	34.969	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.066	-0.012	32.396	0.004	0.004	0.000	0.000	0.000	0.000
272	A	307	LYS	1	0.850	0.913	32.270	0.053	0.053	0.000	0.000	0.000	0.000
273	A	308	TYR	0	0.052	0.024	29.369	0.003	0.003	0.000	0.000	0.000	0.000
274	A	309	GLY	0	-0.019	-0.034	30.505	0.005	0.005	0.000	0.000	0.000	0.000
275	A	310	LEU	0	0.006	0.013	24.274	0.004	0.004	0.000	0.000	0.000	0.000
276	A	311	GLU	-1	-0.659	-0.819	26.764	-0.058	-0.058	0.000	0.000	0.000	0.000
277	A	312	LYS	1	0.870	0.945	27.800	0.049	0.049	0.000	0.000	0.000	0.000
278	A	313	LYS	1	0.942	0.959	29.262	0.053	0.053	0.000	0.000	0.000	0.000
279	A	314	ILE	0	0.000	0.020	24.903	0.000	0.000	0.000	0.000	0.000	0.000
280	A	315	LEU	0	0.058	0.014	20.767	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	316	PRO	0	0.000	0.008	22.802	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	317	GLU	-1	-0.809	-0.870	24.467	-0.083	-0.083	0.000	0.000	0.000	0.000
283	A	318	MET	0	-0.044	-0.010	19.898	0.005	0.005	0.000	0.000	0.000	0.000
284	A	319	GLY	0	0.025	0.019	19.877	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	320	MET	0	-0.091	-0.016	19.296	0.011	0.011	0.000	0.000	0.000	0.000
286	A	321	ASN	0	-0.080	-0.066	21.286	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	322	VAL	0	0.032	0.020	22.696	0.001	0.001	0.000	0.000	0.000	0.000
288	A	323	PRO	0	-0.001	-0.009	20.654	0.004	0.004	0.000	0.000	0.000	0.000
289	A	324	PHE	0	-0.031	-0.020	23.456	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	325	THR	0	-0.034	-0.027	26.928	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	326	GLU	-1	-0.950	-0.980	28.302	0.036	0.036	0.000	0.000	0.000	0.000
292	A	327	THR	0	-0.015	-0.006	27.164	0.002	0.002	0.000	0.000	0.000	0.000
293	A	328	ALA	0	-0.062	-0.009	24.428	0.008	0.008	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.874	-0.942	22.298	0.148	0.148	0.000	0.000	0.000	0.000
295	A	330	PHE	0	-0.019	-0.030	20.631	0.003	0.003	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.057	0.042	21.372	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	332	GLY	0	-0.020	-0.010	20.797	0.005	0.005	0.000	0.000	0.000	0.000
298	A	333	ILE	0	-0.073	-0.032	21.849	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	334	THR	0	-0.037	-0.047	24.550	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	335	ASP	-1	-0.863	-0.930	27.219	0.116	0.116	0.000	0.000	0.000	0.000
301	A	336	ALA	0	-0.076	-0.036	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	ALA	0	0.025	0.021	29.540	0.002	0.002	0.000	0.000	0.000	0.000
303	A	338	ILE	0	-0.020	-0.016	26.390	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	339	PHE	0	0.048	0.026	26.224	0.005	0.005	0.000	0.000	0.000	0.000
305	A	340	ILE	0	0.000	0.000	21.929	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	341	SER	0	-0.014	0.000	26.630	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	342	ARG	1	0.737	0.856	29.208	0.044	0.044	0.000	0.000	0.000	0.000
308	A	343	VAL	0	0.046	0.025	24.067	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.064	-0.021	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	345	HIS	0	0.044	0.036	25.727	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.833	0.898	27.988	0.082	0.082	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.032	-0.012	28.362	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	348	PHE	0	0.032	-0.005	30.955	0.011	0.011	0.000	0.000	0.000	0.000
314	A	349	VAL	0	0.007	0.014	32.268	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	350	GLN	0	-0.042	-0.042	34.160	0.009	0.009	0.000	0.000	0.000	0.000
316	A	351	VAL	0	-0.003	0.019	36.115	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	352	ASP	-1	-0.776	-0.889	38.486	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.729	-0.872	40.788	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-0.886	-0.911	40.167	-0.087	-0.087	0.000	0.000	0.000	0.000
320	A	355	GLY	0	0.025	-0.019	38.667	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	356	THR	0	-0.006	0.007	35.910	0.003	0.003	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.892	-0.934	37.649	-0.102	-0.102	0.000	0.000	0.000	0.000
323	A	358	ALA	0	-0.007	-0.002	41.463	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	359	ALA	0	0.011	-0.004	43.732	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	360	ALA	0	-0.008	0.005	44.366	0.004	0.004	0.000	0.000	0.000	0.000
326	A	361	VAL	0	-0.026	-0.012	46.305	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	362	THR	0	0.012	-0.026	45.433	0.000	0.000	0.000	0.000	0.000	0.000
328	A	363	ALA	0	0.047	0.003	48.104	0.003	0.003	0.000	0.000	0.000	0.000
329	A	364	VAL	0	0.008	0.003	48.335	0.003	0.003	0.000	0.000	0.000	0.000
330	A	365	GLU	-1	-0.837	-0.883	48.974	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	366	MET	0	-0.065	-0.028	50.963	0.003	0.003	0.000	0.000	0.000	0.000
332	A	367	VAL	0	-0.024	-0.005	53.615	0.002	0.002	0.000	0.000	0.000	0.000
333	A	368	LYS	1	0.836	0.919	55.820	0.054	0.054	0.000	0.000	0.000	0.000
334	A	369	THR	0	0.051	0.025	55.207	0.002	0.002	0.000	0.000	0.000	0.000
335	A	370	SER	0	-0.032	-0.010	53.467	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	SER	0	0.030	0.009	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	PRO	0	0.001	0.000	48.500	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	SER	0	0.017	0.020	43.837	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	374	THR	0	-0.047	-0.041	42.721	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	375	THR	0	0.005	0.012	45.819	0.001	0.001	0.000	0.000	0.000	0.000
341	A	376	PRO	0	-0.030	-0.020	44.783	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	377	ILE	0	0.081	0.053	40.632	0.004	0.004	0.000	0.000	0.000	0.000
343	A	378	ASN	0	-0.034	-0.016	43.670	0.003	0.003	0.000	0.000	0.000	0.000
344	A	379	PHE	0	0.044	0.034	36.775	0.001	0.001	0.000	0.000	0.000	0.000
345	A	380	HIS	0	0.017	-0.020	42.532	0.001	0.001	0.000	0.000	0.000	0.000
346	A	381	ILE	0	0.045	0.036	38.950	0.002	0.002	0.000	0.000	0.000	0.000
347	A	382	ASN	0	0.035	0.010	42.425	0.001	0.001	0.000	0.000	0.000	0.000
348	A	383	LYS	1	0.826	0.934	40.823	0.094	0.094	0.000	0.000	0.000	0.000
349	A	384	PRO	0	0.027	0.020	39.600	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	385	PHE	0	-0.042	-0.022	35.457	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	VAL	0	0.054	0.025	30.398	0.002	0.002	0.000	0.000	0.000	0.000
352	A	387	PHE	0	-0.047	-0.032	31.216	0.002	0.002	0.000	0.000	0.000	0.000
353	A	388	ALA	0	0.049	0.025	25.856	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	389	ILE	0	-0.033	-0.015	26.572	0.011	0.011	0.000	0.000	0.000	0.000
355	A	390	ARG	1	0.852	0.919	22.549	0.259	0.259	0.000	0.000	0.000	0.000
356	A	391	GLU	-1	-0.695	-0.789	20.013	-0.330	-0.330	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.718	0.842	21.668	0.180	0.180	0.000	0.000	0.000	0.000
358	A	393	SER	0	-0.102	-0.081	20.055	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.042	-0.055	15.947	-0.036	-0.036	0.000	0.000	0.000	0.000
360	A	395	GLY	0	-0.015	-0.008	16.867	-0.044	-0.044	0.000	0.000	0.000	0.000
361	A	396	VAL	0	0.006	0.011	16.121	0.006	0.006	0.000	0.000	0.000	0.000
362	A	397	ILE	0	0.012	0.001	18.737	0.054	0.054	0.000	0.000	0.000	0.000
363	A	398	LEU	0	-0.003	0.006	20.788	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	399	PHE	0	-0.037	-0.019	22.595	0.016	0.016	0.000	0.000	0.000	0.000
365	A	400	ILE	0	-0.006	0.002	24.546	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	401	GLY	0	0.010	0.000	26.889	0.009	0.009	0.000	0.000	0.000	0.000
367	A	402	GLU	-1	-0.784	-0.853	30.288	-0.109	-0.109	0.000	0.000	0.000	0.000
368	A	403	ILE	0	-0.058	-0.018	33.720	0.005	0.005	0.000	0.000	0.000	0.000
369	A	404	GLY	0	0.096	0.033	37.313	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	GLU	-1	-0.843	-0.902	40.226	-0.057	-0.057	0.000	0.000	0.000	0.000
371	A	406	VAL	0	0.000	0.023	41.377	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	407	LYS	1	0.880	0.930	41.227	0.075	0.075	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.747	-0.830	42.303	-0.069	-0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)