FMO DATABASE

FMODB ID: N93JQ

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	OptHSide
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	-5275425.386198
FMO2-HF: Nuclear repulsion	5142709.793483
FMO2-HF: Total energy	-132715.592716
FMO2-MP2: Total energy	-133106.521378

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.
-12.476	-6.13	2.065	-3.501	-4.911	-0.006

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 : -0.970

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	-0.832	-0.900	3.083	25.461	28.995	0.008	-1.549	-1.993	0.011
4	A	4	ASP	-1	-0.836	-0.902	2.683	47.853	50.584	2.053	-1.932	-2.853	-0.017
5	A	5	ARG	1	0.844	0.918	3.953	-28.078	-27.997	0.004	-0.020	-0.065	0.000
6	A	6	VAL	0	-0.028	0.000	7.599	-0.196	-0.196	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.028	-0.004	9.896	-1.428	-1.428	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.041	-0.025	13.426	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.044	0.034	16.060	-0.387	-0.387	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.001	-0.003	18.462	-0.372	-0.372	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.735	-0.851	21.984	12.238	12.238	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.036	0.033	24.560	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.002	-0.002	28.117	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.902	-0.962	30.350	9.392	9.392	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.879	0.939	24.760	-11.498	-11.498	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.018	-0.004	29.957	0.222	0.222	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.003	-0.004	28.140	0.246	0.246	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.901	-0.952	26.907	10.599	10.599	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.019	-0.033	29.927	0.061	0.061	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.062	-0.038	28.278	0.241	0.241	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.975	0.981	31.052	-9.707	-9.707	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.031	-0.025	31.980	0.234	0.234	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.013	0.001	31.433	-0.365	-0.365	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.034	-0.009	32.402	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.021	0.029	33.922	0.051	0.051	0.000	0.000	0.000	0.000
26	A	26	ARG	1	1.014	1.036	25.471	-11.482	-11.482	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.011	-0.004	29.247	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.855	-0.880	23.085	13.316	13.316	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.049	0.040	23.950	-0.302	-0.302	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.074	0.051	18.219	0.292	0.292	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.034	-0.014	16.136	-0.618	-0.618	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.047	-0.010	17.767	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.081	0.033	20.802	-0.658	-0.658	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.020	0.017	22.484	-0.493	-0.493	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.018	0.003	19.503	-0.486	-0.486	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.805	0.907	23.171	-12.441	-12.441	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.795	0.881	26.878	-10.309	-10.309	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.007	-0.022	26.102	-0.416	-0.416	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.038	0.013	26.260	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.031	0.014	29.429	-0.633	-0.633	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.098	-0.054	31.645	-0.359	-0.359	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.003	0.000	28.793	-0.293	-0.293	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.049	-0.007	30.020	-0.089	-0.089	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.034	-0.007	31.357	0.139	0.139	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.904	0.970	29.197	-9.649	-9.649	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.799	-0.904	35.800	7.611	7.611	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.028	-0.014	39.062	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.890	0.943	38.046	-7.389	-7.389	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.867	0.929	33.767	-8.712	-8.712	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.019	0.001	31.220	0.138	0.138	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	-0.020	26.389	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.079	-0.013	22.390	0.170	0.170	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.003	0.006	23.392	0.166	0.166	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.750	-0.847	18.439	14.991	14.991	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.832	-0.913	19.382	13.506	13.506	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.030	-0.011	19.709	0.246	0.246	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.762	0.829	18.251	-13.935	-13.935	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.921	-0.962	15.223	17.880	17.880	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.017	0.007	15.414	0.640	0.640	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.006	0.001	17.270	0.381	0.381	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.052	-0.043	13.232	0.672	0.672	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.046	0.015	12.172	1.907	1.907	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.031	0.007	14.411	0.396	0.396	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.083	-0.026	16.257	-0.569	-0.569	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.005	-0.010	17.536	-0.704	-0.704	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.019	0.021	18.799	-0.588	-0.588	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.032	0.001	19.588	-0.320	-0.320	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.029	0.016	23.048	-0.547	-0.547	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.020	0.034	17.019	-0.122	-0.122	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.016	-0.007	21.509	-0.427	-0.427	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.001	-0.001	24.143	-0.345	-0.345	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.024	-0.038	26.434	-0.453	-0.453	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	0.018	26.615	-0.305	-0.305	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.025	25.420	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.029	0.014	18.674	0.237	0.237	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.036	-0.022	22.706	-0.418	-0.418	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.023	0.004	25.231	0.184	0.184	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.035	0.021	25.521	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.944	0.991	29.728	-8.846	-8.846	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.006	0.022	32.805	-0.229	-0.229	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.038	0.016	32.646	0.095	0.095	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.034	0.014	34.720	-0.173	-0.173	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.001	35.651	0.286	0.286	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.026	0.013	37.637	-0.277	-0.277	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.001	-0.008	38.765	0.177	0.177	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.869	-0.924	41.408	6.673	6.673	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.794	-0.922	43.361	7.394	7.394	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.870	-0.922	45.906	6.194	6.194	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.899	0.929	42.123	-7.485	-7.485	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	0.005	40.499	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.828	0.910	44.668	-6.275	-6.275	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.031	0.022	47.493	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.852	-0.949	44.533	6.975	6.975	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.065	-0.018	42.575	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.913	0.932	45.440	-6.956	-6.956	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.048	0.000	49.293	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.037	0.049	47.793	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.870	0.914	46.452	-6.746	-6.746	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.005	42.297	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.849	0.903	36.956	-8.498	-8.498	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.015	-0.012	40.840	0.138	0.138	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.014	0.014	40.259	0.150	0.150	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.740	-0.812	37.903	8.297	8.297	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.012	-0.009	36.642	-0.256	-0.256	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.800	0.869	39.320	-7.231	-7.231	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.032	0.020	35.482	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.809	-0.900	34.302	9.224	9.224	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.039	-0.006	36.054	0.075	0.075	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.833	-0.907	39.013	7.534	7.534	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.014	0.003	34.886	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.786	0.868	35.546	-8.041	-8.041	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.022	-0.009	36.408	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.002	0.012	36.874	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.880	0.935	30.843	-10.029	-10.029	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.869	-0.913	35.710	7.991	7.991	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.031	-0.018	38.531	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.045	-0.010	35.967	-0.119	-0.119	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.853	-0.910	38.547	7.564	7.564	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.769	-0.905	32.467	9.721	9.721	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.947	-0.954	37.115	7.481	7.481	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.955	0.964	39.459	-7.148	-7.148	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.016	-0.012	38.039	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.049	-0.012	36.376	0.071	0.071	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.046	-0.048	37.961	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.815	0.902	40.769	-7.107	-7.107	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.014	-0.009	37.213	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.830	0.899	39.186	-7.614	-7.614	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.873	-0.935	40.583	6.826	6.826	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.014	0.016	41.357	-0.128	-0.128	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.012	0.004	39.229	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.045	-0.027	41.302	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.003	0.004	44.441	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.066	-0.028	40.322	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.032	-0.025	41.839	0.180	0.180	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.876	0.899	44.417	-6.500	-6.500	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.065	-0.019	46.682	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.029	-0.027	42.072	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.865	-0.905	45.986	6.818	6.818	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.016	-0.013	48.278	0.060	0.060	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.041	-0.010	48.281	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.013	-0.033	47.990	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.793	-0.873	47.759	6.267	6.267	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.771	-0.893	44.289	7.142	7.142	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.009	-0.002	46.896	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.031	0.023	50.278	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.021	0.001	42.697	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.064	-0.037	45.253	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.873	-0.923	48.689	5.895	5.895	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.012	-0.009	50.682	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.014	0.004	44.956	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.853	0.926	49.273	-6.202	-6.202	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.879	0.936	51.441	-5.771	-5.771	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.739	-0.841	50.503	6.177	6.177	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.019	-0.006	46.878	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.004	-0.012	51.143	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.074	-0.032	54.550	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.002	0.010	52.952	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.100	-0.045	53.520	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.736	-0.827	47.740	6.751	6.751	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.038	0.016	47.720	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.003	-0.015	42.719	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.868	0.944	46.886	-6.001	-6.001	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.070	-0.041	49.590	-0.129	-0.129	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.904	-0.949	43.109	7.330	7.330	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.795	-0.915	44.561	6.960	6.960	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.035	0.026	45.337	0.089	0.089	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.907	0.955	41.377	-7.344	-7.344	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.050	0.026	40.871	0.280	0.280	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.055	-0.034	36.562	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.082	0.021	38.394	0.120	0.120	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.016	0.020	40.682	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.117	-0.080	38.697	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.019	0.023	37.173	0.140	0.140	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.024	0.016	36.982	0.212	0.212	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.833	0.889	38.415	-7.146	-7.146	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.031	-0.025	35.018	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.019	0.008	33.537	0.372	0.372	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.047	-0.031	30.167	-0.235	-0.235	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.070	0.029	32.960	-0.241	-0.241	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.049	0.023	34.478	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.834	0.909	35.051	-8.813	-8.813	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.838	-0.903	34.111	8.676	8.676	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.918	0.973	37.751	-7.632	-7.632	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.045	-0.048	34.507	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.036	0.018	37.029	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.115	0.038	37.741	0.112	0.112	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.109	-0.025	39.977	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.004	-0.012	41.115	-0.184	-0.184	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.755	-0.825	43.198	6.504	6.504	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.018	-0.020	43.270	0.169	0.169	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.027	0.000	43.576	0.117	0.117	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.852	0.910	40.851	-7.336	-7.336	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.061	0.000	36.414	0.235	0.235	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.900	0.948	37.834	-8.066	-8.066	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.015	0.014	37.527	0.228	0.228	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.072	-0.038	32.564	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.011	0.023	33.306	0.083	0.083	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.058	-0.039	27.123	0.149	0.149	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.029	0.025	28.992	-0.168	-0.168	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.816	0.897	22.975	-12.466	-12.466	0.000	0.000	0.000	0.000
201	A	201	HIS	1	0.798	0.905	25.732	-11.096	-11.096	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.044	-0.007	24.845	0.614	0.614	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.041	0.021	24.873	-0.354	-0.354	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.011	-0.038	26.685	0.112	0.112	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.044	0.030	28.967	-0.199	-0.199	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.046	-0.037	24.774	0.824	0.824	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.842	-0.928	25.635	11.021	11.021	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.906	0.945	20.500	-13.826	-13.826	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.011	0.012	26.651	0.066	0.066	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.041	-0.019	28.797	-0.396	-0.396	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.015	0.015	30.252	0.165	0.165	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.047	0.007	29.134	0.178	0.178	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.870	-0.946	29.353	9.758	9.758	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.914	0.960	31.441	-8.884	-8.884	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.767	0.867	22.193	-13.044	-13.044	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.887	0.940	26.290	-11.168	-11.168	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.006	-0.014	28.053	0.175	0.175	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.037	0.043	30.599	-0.174	-0.174	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.816	-0.925	31.690	8.987	8.987	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.001	0.003	33.570	0.043	0.043	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.853	-0.903	36.861	7.908	7.908	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.093	-0.027	32.615	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.067	-0.045	29.126	0.078	0.078	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.868	0.908	34.603	-7.756	-7.756	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.037	-0.006	37.888	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.011	-0.004	39.407	-0.163	-0.163	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.004	-0.009	42.627	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.006	0.011	45.374	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.009	-0.003	43.259	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.096	0.052	41.757	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.077	-0.022	38.769	0.260	0.260	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.015	-0.013	34.082	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.807	-0.882	34.691	9.291	9.291	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.028	-0.023	28.650	0.108	0.108	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.086	-0.050	29.724	0.464	0.464	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.945	0.959	29.715	-9.363	-9.363	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.842	-0.890	25.198	12.796	12.796	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.908	0.963	22.714	-12.641	-12.641	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.037	-0.012	20.130	0.602	0.602	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.033	-0.022	19.879	1.000	1.000	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.065	0.043	17.678	-0.628	-0.628	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.897	0.977	20.868	-11.950	-11.950	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.000	-0.003	21.628	0.751	0.751	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.029	0.022	20.802	-0.502	-0.502	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.075	-0.056	23.323	-0.509	-0.509	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.063	-0.046	25.841	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.007	-0.039	22.100	0.330	0.330	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.000	0.016	20.960	0.652	0.652	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.799	-0.850	21.524	12.301	12.301	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.016	0.022	18.190	0.278	0.278	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.022	-0.024	18.636	-0.514	-0.514	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.010	0.011	16.525	0.965	0.965	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.048	-0.048	17.390	-0.691	-0.691	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.018	-0.013	18.279	-0.767	-0.767	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.783	-0.883	20.332	13.597	13.597	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.006	-0.005	21.172	-0.644	-0.644	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.012	0.019	23.924	0.290	0.290	0.000	0.000	0.000	0.000
258	A	258	TRP	0	0.003	-0.004	26.754	-0.274	-0.274	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.037	0.023	28.428	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.008	-0.001	32.139	-0.161	-0.161	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.041	-0.012	33.417	-0.130	-0.130	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.019	0.022	33.908	-0.367	-0.367	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.033	0.002	38.606	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.847	-0.909	39.862	7.237	7.237	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.073	0.043	42.202	0.113	0.113	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.869	-0.907	42.618	7.314	7.314	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.049	0.013	39.669	0.179	0.179	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.680	-0.839	38.449	8.196	8.196	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.731	0.858	37.814	-7.071	-7.071	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.056	-0.030	35.313	0.021	0.021	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.098	-0.069	31.002	0.204	0.204	0.000	0.000	0.000	0.000
272	A	272	TRP	0	0.034	0.016	29.408	0.155	0.155	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.058	-0.035	25.153	0.224	0.224	0.000	0.000	0.000	0.000
274	A	274	HIS	1	0.842	0.898	22.778	-12.316	-12.316	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.024	19.138	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.030	0.008	17.149	0.435	0.435	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.825	0.914	13.561	-20.182	-20.182	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.020	-0.019	6.411	-2.805	-2.805	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.019	0.000	11.825	0.063	0.063	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.097	0.055	7.689	1.332	1.332	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.062	-0.030	9.163	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.045	-0.031	6.605	-3.252	-3.252	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.038	0.029	7.018	2.182	2.182	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.066	-0.057	7.213	-3.745	-3.745	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.045	-0.014	9.184	-3.156	-3.156	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.059	0.046	10.475	-2.489	-2.489	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.018	-0.018	11.967	0.673	0.673	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.072	0.000	14.074	-0.566	-0.566	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.046	-0.046	15.745	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.060	-0.027	19.380	0.079	0.079	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.020	-0.041	20.918	-0.437	-0.437	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.791	-0.861	25.071	10.140	10.140	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.011	-0.010	27.754	-0.127	-0.127	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.915	0.941	30.166	-8.504	-8.504	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.035	0.024	32.866	0.265	0.265	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.899	0.934	34.074	-7.664	-7.664	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.079	-0.024	30.724	0.181	0.181	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.031	-0.029	25.560	0.431	0.431	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.013	-0.017	30.108	0.239	0.239	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.937	-0.952	31.565	9.074	9.074	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.057	0.001	28.482	0.086	0.086	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.028	-0.023	24.015	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.048	-0.022	25.927	-0.447	-0.447	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.817	-0.944	21.761	13.607	13.607	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.037	0.007	21.824	0.095	0.095	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.721	-0.819	27.121	10.053	10.053	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.813	0.921	29.554	-9.972	-9.972	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.019	0.015	29.545	0.427	0.427	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.028	-0.005	30.122	-0.301	-0.301	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.012	-0.048	31.276	0.254	0.254	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.049	-0.026	29.625	-0.214	-0.214	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.012	0.002	32.975	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.043	-0.030	30.561	0.056	0.056	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.039	0.006	33.926	-0.199	-0.199	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.023	0.003	31.711	0.274	0.274	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.029	-0.005	34.078	-0.253	-0.253	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.761	0.858	36.949	-6.967	-6.967	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.051	-0.020	38.165	0.010	0.010	0.000	0.000	0.000	0.000
319	A	319	TRP	0	-0.007	-0.001	30.309	0.113	0.113	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.012	-0.010	34.018	-0.251	-0.251	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.024	-0.018	29.304	-0.052	-0.052	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.004	0.003	31.898	0.169	0.169	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.014	0.014	34.106	-0.263	-0.263	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.803	-0.909	37.090	7.496	7.496	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.855	0.919	38.560	-7.802	-7.802	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.006	0.017	32.985	0.105	0.105	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.914	0.963	34.047	-8.834	-8.834	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.038	-0.055	31.760	-0.058	-0.058	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.023	0.002	31.119	-0.230	-0.230	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.017	0.021	30.968	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.076	0.050	32.847	0.132	0.132	0.000	0.000	0.000	0.000

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