FMO DATABASE

FMODB ID: JLM79

Calculation Name: 1IU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IU4

Chain ID: A

ChEMBL ID:

UniProt ID: P81453

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5281723.759232
FMO2-HF: Nuclear repulsion	5149005.468496
FMO2-HF: Total energy	-132718.290735
FMO2-MP2: Total energy	-133108.864533

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:ASP)

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

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.
-18.256	-14.894	0.414	-1.509	-2.267	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.967

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	ASP	-1	-0.813	-0.888	3.621	27.024	29.320	-0.007	-1.019	-1.270	0.005
4	A	4	ASP	-1	-0.837	-0.897	2.669	38.358	39.326	0.419	-0.463	-0.925	-0.001
5	A	5	ARG	1	0.733	0.855	4.180	-28.060	-27.962	0.002	-0.027	-0.072	0.000
6	A	6	VAL	0	0.001	0.003	7.962	-0.661	-0.661	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.040	0.008	10.529	-1.244	-1.244	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.028	-0.023	14.258	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.044	0.035	16.599	-0.429	-0.429	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.041	0.014	18.748	-0.393	-0.393	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.757	-0.847	22.327	12.056	12.056	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.013	0.034	24.541	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.024	0.009	28.162	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.850	-0.921	30.701	9.389	9.389	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.887	0.930	24.968	-11.376	-11.376	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.008	0.007	30.710	0.163	0.163	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.027	-0.015	28.566	0.247	0.247	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.850	-0.926	26.566	10.713	10.713	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.003	-0.013	29.668	0.119	0.119	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.020	-0.001	28.315	0.120	0.120	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.913	0.937	30.674	-9.615	-9.615	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.000	-0.009	31.640	0.258	0.258	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.005	0.000	31.633	-0.308	-0.308	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.033	0.007	32.464	0.167	0.167	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.035	0.041	34.098	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.971	0.995	24.819	-11.390	-11.390	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.016	0.000	29.209	-0.270	-0.270	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.870	-0.885	22.752	13.203	13.203	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.029	0.029	24.026	-0.279	-0.279	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.079	0.049	18.384	0.293	0.293	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.031	0.000	16.529	-0.728	-0.728	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.048	-0.026	18.515	0.076	0.076	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.047	0.027	21.197	-0.690	-0.690	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.002	-0.005	23.010	-0.477	-0.477	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.017	0.007	20.016	-0.413	-0.413	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.784	0.888	23.627	-12.201	-12.201	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.789	0.870	27.396	-10.150	-10.150	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.004	-0.017	26.760	-0.413	-0.413	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.005	-0.006	26.585	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.040	0.007	30.025	-0.593	-0.593	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.100	-0.068	32.279	-0.335	-0.335	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.043	-0.032	29.059	-0.235	-0.235	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.004	0.008	29.995	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.040	-0.007	31.350	0.148	0.148	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.911	0.965	29.479	-9.583	-9.583	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.778	-0.872	36.533	7.575	7.575	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.018	0.000	39.345	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.868	0.917	38.085	-7.387	-7.387	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.828	0.899	33.517	-8.771	-8.771	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.005	0.008	31.406	0.095	0.095	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.032	-0.006	26.234	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.046	-0.003	22.837	0.094	0.094	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.021	0.005	24.173	0.198	0.198	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.759	-0.854	18.819	14.780	14.780	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.822	-0.910	19.476	13.796	13.796	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.010	-0.003	20.034	0.222	0.222	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.764	0.823	18.610	-13.865	-13.865	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.812	-0.887	14.411	19.619	19.619	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.052	-0.013	16.101	0.522	0.522	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.030	-0.013	18.191	0.175	0.175	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.037	-0.043	13.393	0.571	0.571	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.056	0.024	12.376	1.620	1.620	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.046	0.007	14.898	0.192	0.192	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.122	-0.035	16.664	-0.664	-0.664	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.038	-0.001	17.944	-0.721	-0.721	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.036	0.037	19.225	-0.501	-0.501	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.008	-0.019	19.973	-0.420	-0.420	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.020	0.007	23.327	-0.509	-0.509	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.004	0.034	17.532	-0.208	-0.208	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.039	-0.012	22.036	-0.386	-0.386	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.008	0.004	24.701	-0.384	-0.384	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.011	-0.017	27.066	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.011	27.416	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.021	-0.019	26.077	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.049	0.026	19.238	0.233	0.233	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.032	-0.027	22.990	-0.413	-0.413	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.018	0.010	25.596	0.162	0.162	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.016	0.010	25.514	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.923	0.973	29.740	-8.746	-8.746	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	0.014	32.961	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.028	0.014	32.509	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.027	0.009	34.581	-0.217	-0.217	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.012	-0.015	35.585	0.300	0.300	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.015	0.006	37.481	-0.281	-0.281	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.008	-0.016	38.672	0.205	0.205	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.833	-0.896	41.356	6.617	6.617	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.785	-0.914	43.306	7.376	7.376	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.863	-0.908	45.720	6.146	6.146	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.833	0.887	41.839	-7.480	-7.480	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.000	0.010	40.446	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.827	0.900	44.565	-6.232	-6.232	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.001	0.004	47.369	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.773	-0.916	44.026	7.108	7.108	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.057	-0.017	42.446	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.813	0.887	45.186	-6.949	-6.949	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.041	-0.007	49.366	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.044	0.050	47.637	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.855	0.915	46.333	-6.754	-6.754	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.001	0.009	42.062	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.854	0.909	36.628	-8.549	-8.549	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.020	-0.026	41.106	0.121	0.121	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.038	0.024	39.862	0.083	0.083	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.758	-0.826	37.998	8.192	8.192	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.040	0.008	36.626	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.885	39.301	-7.170	-7.170	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.048	0.024	35.819	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.817	-0.884	34.309	9.214	9.214	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.067	-0.017	36.076	0.084	0.084	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.809	-0.905	39.316	7.460	7.460	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.004	0.010	35.028	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.743	0.840	35.786	-7.847	-7.847	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.011	-0.006	36.686	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.024	0.035	36.746	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.898	0.949	30.473	-10.039	-10.039	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.846	-0.898	35.513	7.843	7.843	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.011	-0.017	38.290	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.047	-0.015	35.887	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.795	-0.872	38.408	7.516	7.516	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.760	-0.883	31.959	9.725	9.725	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.915	-0.937	36.654	7.378	7.378	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.864	0.904	39.288	-7.241	-7.241	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.016	-0.008	37.729	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.035	-0.018	36.264	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.061	-0.046	37.762	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.820	0.891	40.997	-7.068	-7.068	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.014	0.004	37.266	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.817	0.871	39.317	-7.612	-7.612	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.860	-0.920	40.612	6.792	6.792	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.023	0.029	41.771	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.018	0.003	39.382	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.049	-0.035	41.448	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.009	0.002	44.567	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.067	-0.034	40.509	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.014	-0.010	42.220	0.203	0.203	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.842	0.880	44.440	-6.498	-6.498	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.043	-0.014	47.382	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.029	-0.029	42.555	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.832	-0.907	46.246	6.783	6.783	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.018	-0.009	48.588	0.042	0.042	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.018	0.012	48.468	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.025	-0.038	48.402	0.025	0.025	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.769	-0.867	48.098	6.262	6.262	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.797	-0.894	44.489	7.096	7.096	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.022	-0.029	47.126	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.017	0.010	50.606	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.009	0.005	43.006	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.040	-0.018	45.847	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.814	-0.903	49.111	5.878	5.878	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.057	-0.003	50.785	-0.260	-0.260	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.008	0.011	45.059	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.852	0.905	49.541	-6.158	-6.158	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.847	0.913	52.043	-5.806	-5.806	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.771	-0.845	50.674	6.155	6.155	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.009	0.003	46.975	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.015	-0.003	51.329	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.063	-0.037	54.865	-0.148	-0.148	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.000	-0.001	52.956	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.088	-0.044	53.687	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.756	-0.830	47.989	6.708	6.708	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.054	0.019	48.301	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.006	-0.005	43.072	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.856	0.935	47.172	-5.920	-5.920	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.085	-0.048	49.598	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.869	-0.933	43.493	7.296	7.296	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.782	-0.900	44.631	6.913	6.913	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.008	0.019	45.243	0.115	0.115	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.898	0.944	41.956	-7.250	-7.250	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.045	0.022	40.888	0.296	0.296	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.029	-0.032	36.757	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.084	0.025	38.600	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.015	-0.008	41.031	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.054	-0.034	39.252	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.003	0.009	37.255	0.127	0.127	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.006	0.012	37.232	0.204	0.204	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.865	0.910	38.863	-7.121	-7.121	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.017	-0.014	35.186	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.002	0.013	33.576	0.356	0.356	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.004	-0.001	30.605	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.044	0.014	33.313	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.047	0.029	35.025	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.772	0.866	35.674	-8.747	-8.747	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.831	-0.892	34.577	8.641	8.641	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.980	0.984	38.023	-7.616	-7.616	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.057	-0.029	34.979	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.021	0.007	37.566	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.107	0.038	38.493	0.050	0.050	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.120	-0.040	40.626	-0.160	-0.160	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.005	-0.010	42.019	-0.226	-0.226	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.746	-0.814	43.868	6.513	6.513	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.036	-0.035	43.702	0.173	0.173	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.021	-0.004	43.801	0.125	0.125	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.855	0.895	41.261	-7.326	-7.326	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.082	0.004	36.669	0.229	0.229	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.865	0.920	38.292	-8.011	-8.011	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.017	0.013	37.890	0.237	0.237	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.071	-0.042	33.238	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.007	0.001	33.788	0.051	0.051	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.061	-0.050	27.366	0.147	0.147	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.019	0.012	29.122	-0.192	-0.192	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.812	0.889	23.323	-12.187	-12.187	0.000	0.000	0.000	0.000
201	A	201	HIS	1	0.814	0.927	25.877	-10.996	-10.996	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.030	-0.014	24.828	0.620	0.620	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.025	0.034	24.992	-0.328	-0.328	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.019	-0.025	26.720	0.105	0.105	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.025	0.025	28.823	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.014	-0.029	24.608	0.794	0.794	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.824	-0.887	25.333	11.092	11.092	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.866	0.917	20.667	-13.505	-13.505	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.017	-0.012	26.953	0.021	0.021	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.057	-0.018	28.884	-0.389	-0.389	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.015	0.018	29.960	0.127	0.127	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.056	0.001	28.825	0.188	0.188	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.868	-0.931	29.287	9.687	9.687	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.877	0.945	31.109	-8.625	-8.625	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.775	0.868	22.393	-12.868	-12.868	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.870	0.927	26.351	-10.979	-10.979	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.042	-0.034	27.941	0.150	0.150	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.041	0.036	30.543	-0.185	-0.185	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.762	-0.893	31.490	8.960	8.960	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.023	-0.014	33.495	0.052	0.052	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.822	-0.897	36.487	7.967	7.967	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.071	-0.020	32.653	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.067	-0.043	29.239	0.038	0.038	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.864	0.904	34.599	-7.722	-7.722	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.031	-0.005	38.003	0.035	0.035	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.027	0.007	39.561	-0.154	-0.154	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.013	-0.019	42.705	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.009	0.028	45.357	-0.099	-0.099	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.007	0.001	43.517	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.075	0.035	42.038	0.023	0.023	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.040	-0.009	38.915	0.238	0.238	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.013	-0.006	34.177	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.809	-0.870	34.804	9.337	9.337	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.016	-0.017	28.590	0.078	0.078	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.087	-0.066	29.875	0.438	0.438	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.884	0.925	30.227	-9.393	-9.393	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.842	-0.891	25.311	12.632	12.632	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.912	0.955	23.178	-12.559	-12.559	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.017	-0.002	20.211	0.600	0.600	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.016	-0.004	19.765	1.030	1.030	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.068	0.031	17.878	-0.652	-0.652	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.854	0.953	21.076	-11.889	-11.889	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.003	-0.006	21.852	0.780	0.780	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.014	0.028	21.029	-0.491	-0.491	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.052	-0.052	23.527	-0.477	-0.477	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.053	-0.049	25.926	-0.133	-0.133	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.010	-0.031	22.219	0.391	0.391	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.011	0.024	21.029	0.647	0.647	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.808	-0.846	21.785	12.089	12.089	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.015	0.015	17.872	0.221	0.221	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.028	-0.023	18.651	-0.616	-0.616	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.001	0.000	16.290	0.971	0.971	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.065	-0.057	17.564	-0.563	-0.563	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.016	-0.021	18.130	-0.766	-0.766	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.766	-0.881	20.254	13.528	13.528	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.001	-0.005	21.276	-0.709	-0.709	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.031	0.013	24.319	0.242	0.242	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.010	-0.009	26.882	-0.252	-0.252	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.035	0.020	28.553	-0.056	-0.056	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.011	0.014	32.307	-0.184	-0.184	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.049	-0.002	33.659	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.064	-0.001	34.107	-0.365	-0.365	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.036	0.002	38.755	-0.091	-0.091	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.860	-0.914	39.865	7.179	7.179	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.074	0.054	42.034	0.119	0.119	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.823	-0.897	42.752	7.310	7.310	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.042	0.001	39.923	0.172	0.172	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.731	-0.863	38.204	8.282	8.282	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.758	0.858	38.274	-7.062	-7.062	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.042	-0.025	35.705	0.073	0.073	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.074	-0.048	31.271	0.139	0.139	0.000	0.000	0.000	0.000
272	A	272	TRP	0	0.036	0.032	29.533	0.070	0.070	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.015	-0.016	25.578	0.114	0.114	0.000	0.000	0.000	0.000
274	A	274	HIS	1	0.843	0.917	22.708	-12.271	-12.271	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.050	0.024	18.998	-0.191	-0.191	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.022	0.009	17.043	0.313	0.313	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.824	0.912	13.208	-19.955	-19.955	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.011	-0.020	6.396	-2.706	-2.706	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.015	0.006	12.077	0.337	0.337	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.078	0.051	7.730	1.099	1.099	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.064	-0.040	9.142	0.049	0.049	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.033	-0.009	6.610	-3.466	-3.466	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.023	0.008	6.939	2.416	2.416	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.057	-0.046	7.347	-3.593	-3.593	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.050	-0.021	8.916	-2.858	-2.858	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.030	0.026	10.826	-2.224	-2.224	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.001	-0.013	12.057	0.449	0.449	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.065	0.012	14.122	-0.324	-0.324	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.061	-0.054	15.703	-0.177	-0.177	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.040	-0.027	19.370	0.205	0.205	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.034	-0.050	20.524	-0.384	-0.384	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.771	-0.842	25.109	9.944	9.944	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.046	-0.030	27.643	-0.129	-0.129	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.889	0.946	30.245	-8.446	-8.446	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.049	0.030	32.795	0.259	0.259	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.918	0.963	33.790	-7.656	-7.656	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.069	-0.046	30.666	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.089	-0.034	25.450	0.561	0.561	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.019	-0.028	29.774	0.262	0.262	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.938	-0.947	31.852	9.016	9.016	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.034	-0.005	28.058	0.123	0.123	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.007	-0.013	23.591	0.056	0.056	0.000	0.000	0.000	0.000
303	A	303	SER	0	0.000	-0.007	26.103	-0.413	-0.413	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.833	-0.909	21.302	13.823	13.823	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.040	-0.015	21.693	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.758	-0.842	26.901	10.012	10.012	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.809	0.916	29.497	-9.880	-9.880	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.043	0.022	29.481	0.413	0.413	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.042	-0.005	30.433	-0.301	-0.301	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.032	-0.047	31.378	0.264	0.264	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.010	-0.008	30.016	-0.219	-0.219	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.010	0.005	33.345	0.081	0.081	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.024	-0.018	31.317	0.038	0.038	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.043	0.009	34.660	-0.189	-0.189	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.026	0.001	32.314	0.274	0.274	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.052	0.008	34.757	-0.259	-0.259	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.746	0.871	37.435	-6.903	-6.903	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.037	-0.019	39.058	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	319	TRP	0	-0.029	-0.022	30.834	0.136	0.136	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.026	-0.022	34.922	-0.237	-0.237	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.007	-0.009	29.919	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.008	0.000	31.838	0.228	0.228	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.002	0.015	34.209	-0.275	-0.275	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.786	-0.891	37.203	7.498	7.498	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.851	0.910	38.583	-7.767	-7.767	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.026	0.044	32.744	0.016	0.016	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.914	0.956	34.380	-8.734	-8.734	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.036	-0.033	31.460	-0.083	-0.083	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.003	0.009	30.921	-0.245	-0.245	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.002	-0.009	31.413	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.035	0.026	33.206	0.042	0.042	0.000	0.000	0.000	0.000

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