FMO DATABASE

FMODB ID: MVLMZ

Calculation Name: 4D7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D7K

Chain ID: A

ChEMBL ID:

UniProt ID: K4RFM2

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4716615.590079
FMO2-HF: Nuclear repulsion	4589007.985568
FMO2-HF: Total energy	-127607.60451
FMO2-MP2: Total energy	-127982.982496

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:11:ARG)

Summations of interaction energy for fragment #1(A:11:ARG)

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.
-102.593	-99.228	5.636	-4.064	-4.937	-0.025

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.004 / q_NPA : 1.008

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	13	ALA	0	0.055	0.015	3.658	-1.286	0.900	-0.008	-1.266	-0.912	0.004
4	A	14	ALA	0	0.039	0.021	6.412	2.564	2.564	0.000	0.000	0.000	0.000
5	A	15	GLN	0	0.071	0.047	2.147	-8.944	-8.217	5.644	-2.728	-3.642	-0.029
6	A	16	ARG	1	0.941	0.974	3.550	39.950	40.347	0.001	-0.068	-0.330	0.000
7	A	17	LEU	0	0.017	0.012	5.274	2.782	2.837	-0.001	-0.002	-0.053	0.000
8	A	18	TYR	0	-0.025	-0.012	7.686	2.414	2.414	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.042	-0.036	6.311	1.009	1.009	0.000	0.000	0.000	0.000
10	A	20	TYR	0	0.102	0.051	8.263	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.014	0.006	10.767	2.130	2.130	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.011	-0.008	11.302	1.520	1.520	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.793	-0.893	10.572	-20.680	-20.680	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.001	0.010	13.561	0.906	0.906	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.836	0.906	15.456	16.248	16.248	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.027	0.015	15.104	0.727	0.727	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.035	0.022	17.626	0.609	0.609	0.000	0.000	0.000	0.000
18	A	28	PHE	0	0.018	0.001	19.481	0.548	0.548	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.044	-0.014	20.812	0.596	0.596	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.009	0.000	19.272	0.523	0.523	0.000	0.000	0.000	0.000
21	A	31	TYR	0	0.013	-0.006	23.100	0.450	0.450	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.023	-0.013	25.370	0.446	0.446	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.015	-0.020	25.747	0.418	0.418	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.030	0.013	27.194	0.343	0.343	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.738	0.849	28.896	9.394	9.394	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.051	-0.030	30.499	0.327	0.327	0.000	0.000	0.000	0.000
27	A	37	HIS	0	-0.040	-0.021	32.313	0.224	0.224	0.000	0.000	0.000	0.000
28	A	38	LEU	0	-0.001	0.002	30.094	0.120	0.120	0.000	0.000	0.000	0.000
29	A	39	PRO	0	0.022	0.009	28.261	0.090	0.090	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.761	-0.862	30.874	-8.699	-8.699	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.057	-0.028	34.438	0.222	0.222	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.037	-0.014	30.851	0.129	0.129	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.039	-0.017	34.048	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.942	-0.958	35.229	-7.668	-7.668	0.000	0.000	0.000	0.000
35	A	45	GLY	0	-0.037	-0.017	35.744	0.136	0.136	0.000	0.000	0.000	0.000
36	A	46	PRO	0	-0.018	-0.015	34.050	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.820	0.912	34.828	7.747	7.747	0.000	0.000	0.000	0.000
38	A	48	THR	0	0.037	-0.009	35.031	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.018	-0.047	33.627	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.036	-0.017	35.333	0.034	0.034	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.798	-0.859	38.391	-7.178	-7.178	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.021	0.013	32.778	0.065	0.065	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.009	-0.014	36.668	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	54	ALA	0	-0.039	-0.018	37.661	0.093	0.093	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.028	-0.012	38.146	0.094	0.094	0.000	0.000	0.000	0.000
46	A	56	THR	0	0.003	-0.006	34.548	0.001	0.001	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.007	0.019	37.772	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.065	-0.029	35.156	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.805	-0.913	35.035	-8.003	-8.003	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.058	0.017	34.854	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.091	-0.038	33.899	-0.301	-0.301	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.919	0.932	30.769	8.478	8.478	0.000	0.000	0.000	0.000
53	A	63	LEU	0	0.052	0.051	29.870	-0.341	-0.341	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.846	0.891	29.890	8.158	8.158	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.876	0.940	26.824	9.441	9.441	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.012	0.018	25.042	-0.395	-0.395	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.030	0.018	25.295	-0.367	-0.367	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.823	0.863	23.949	9.902	9.902	0.000	0.000	0.000	0.000
59	A	69	ALA	0	-0.059	-0.025	21.553	-0.423	-0.423	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.043	0.015	20.704	-0.541	-0.541	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.044	-0.012	22.027	-0.249	-0.249	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.057	-0.030	19.784	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.027	-0.015	17.235	-0.767	-0.767	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.912	-0.951	18.121	-14.431	-14.431	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.022	-0.008	20.261	0.185	0.185	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.056	-0.035	22.834	0.539	0.539	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.848	0.916	24.139	9.904	9.904	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.767	-0.849	26.195	-10.035	-10.035	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.021	-0.009	28.404	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	80	PRO	0	-0.025	-0.023	31.791	0.059	0.059	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.901	-0.957	34.400	-7.613	-7.613	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.789	-0.829	33.939	-8.271	-8.271	0.000	0.000	0.000	0.000
73	A	83	SER	0	0.016	0.008	33.638	0.174	0.174	0.000	0.000	0.000	0.000
74	A	84	PHE	0	-0.015	-0.009	27.083	-0.304	-0.304	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.806	-0.903	29.539	-9.144	-9.144	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.024	0.025	28.193	-0.385	-0.385	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.017	0.000	23.497	0.067	0.067	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.020	-0.016	23.017	0.102	0.102	0.000	0.000	0.000	0.000
79	A	89	MET	0	0.022	0.021	17.977	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.062	0.025	22.715	0.105	0.105	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.809	-0.882	25.438	-9.505	-9.505	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.020	-0.004	23.629	0.300	0.300	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.021	-0.006	23.545	0.052	0.052	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.822	0.904	27.682	9.425	9.425	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.020	-0.041	31.363	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.061	-0.014	33.696	0.070	0.070	0.000	0.000	0.000	0.000
87	A	97	HIS	0	-0.028	-0.024	30.002	0.138	0.138	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.025	-0.017	33.030	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.924	0.956	26.324	10.972	10.972	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.005	-0.002	28.157	-0.436	-0.436	0.000	0.000	0.000	0.000
91	A	101	MET	0	0.024	0.012	21.904	-0.261	-0.261	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.896	0.960	25.770	8.974	8.974	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.011	0.020	28.061	0.056	0.056	0.000	0.000	0.000	0.000
94	A	104	MET	0	-0.018	-0.014	23.281	-0.225	-0.225	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.066	-0.039	22.679	-0.461	-0.461	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.078	-0.065	24.388	0.159	0.159	0.000	0.000	0.000	0.000
97	A	107	PHE	0	0.026	0.008	27.336	0.094	0.094	0.000	0.000	0.000	0.000
98	A	108	PHE	0	0.011	-0.004	23.575	0.219	0.219	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.024	-0.011	23.728	-0.269	-0.269	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.744	-0.795	25.690	-9.167	-9.167	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.038	-0.014	29.177	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.844	-0.932	30.452	-8.624	-8.624	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.001	0.011	27.258	0.007	0.007	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.001	0.000	23.526	-0.273	-0.273	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.030	-0.026	26.342	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.014	0.002	28.877	0.006	0.006	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.034	-0.061	23.012	0.066	0.066	0.000	0.000	0.000	0.000
108	A	118	GLY	0	-0.052	-0.008	24.316	-0.420	-0.420	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.829	-0.907	25.943	-9.683	-9.683	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.037	0.032	22.607	0.190	0.190	0.000	0.000	0.000	0.000
111	A	121	VAL	0	-0.035	-0.017	25.236	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.790	-0.894	27.525	-9.548	-9.548	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.032	-0.015	29.224	0.151	0.151	0.000	0.000	0.000	0.000
114	A	124	VAL	0	-0.007	-0.008	26.141	0.152	0.152	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.754	0.863	29.590	10.195	10.195	0.000	0.000	0.000	0.000
116	A	126	THR	0	-0.061	-0.033	32.454	0.372	0.372	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.024	-0.003	33.168	0.272	0.272	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.011	-0.002	34.147	0.032	0.032	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.078	0.067	31.867	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.028	0.005	29.172	0.271	0.271	0.000	0.000	0.000	0.000
121	A	131	PHE	0	0.022	-0.005	31.172	0.260	0.260	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.049	-0.032	32.835	0.133	0.133	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.018	0.011	32.409	0.253	0.253	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.766	0.872	31.317	9.408	9.408	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.057	-0.018	33.453	0.321	0.321	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.908	0.941	38.177	6.798	6.798	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.812	-0.879	39.807	-7.028	-7.028	0.000	0.000	0.000	0.000
128	A	138	PRO	0	0.070	0.043	37.430	-0.199	-0.199	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.035	0.016	31.936	0.180	0.180	0.000	0.000	0.000	0.000
130	A	140	TYR	0	-0.006	-0.011	35.066	0.053	0.053	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.869	-0.941	38.568	-7.293	-7.293	0.000	0.000	0.000	0.000
132	A	142	PHE	0	-0.011	-0.004	35.714	0.169	0.169	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.029	0.009	34.097	0.107	0.107	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.011	0.027	38.587	0.104	0.104	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.758	0.850	42.001	7.186	7.186	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.021	0.006	42.259	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.026	-0.020	41.705	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	HIS	1	0.812	0.909	37.602	7.840	7.840	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.800	0.893	38.071	7.307	7.307	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.841	-0.902	35.403	-8.384	-8.384	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.021	0.007	32.519	-0.185	-0.185	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.893	0.940	33.806	7.345	7.345	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.806	-0.889	35.531	-7.886	-7.886	0.000	0.000	0.000	0.000
144	A	154	GLH	0	-0.028	-0.048	30.860	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.034	0.025	30.903	-0.317	-0.317	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.871	-0.952	31.984	-8.547	-8.547	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.064	-0.026	31.954	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.028	0.015	27.764	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	159	MET	0	-0.006	0.006	28.583	-0.363	-0.363	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.056	-0.021	30.410	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.763	-0.879	27.246	-10.809	-10.809	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.026	-0.005	22.707	-0.331	-0.331	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.019	0.016	26.378	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	164	GLN	0	-0.109	-0.062	28.265	0.074	0.074	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.044	-0.022	17.819	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.029	0.020	20.195	-0.402	-0.402	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.026	-0.003	24.625	0.206	0.206	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.878	-0.961	25.052	-11.004	-11.004	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.874	-0.920	21.436	-13.962	-13.962	0.000	0.000	0.000	0.000
160	A	170	PHE	0	-0.015	-0.016	24.396	0.112	0.112	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.061	-0.030	27.784	0.228	0.228	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.066	-0.038	25.504	0.110	0.110	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.025	-0.009	24.527	-0.204	-0.204	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.042	-0.030	26.774	0.113	0.113	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.862	-0.931	30.426	-8.534	-8.534	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.001	-0.015	31.218	0.253	0.253	0.000	0.000	0.000	0.000
167	A	177	GLY	0	0.021	0.008	35.868	0.231	0.231	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.762	0.870	35.401	8.711	8.711	0.000	0.000	0.000	0.000
169	A	179	PHE	0	-0.039	-0.004	37.226	0.126	0.126	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.017	-0.030	41.702	0.011	0.011	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.779	0.876	44.471	6.509	6.509	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.053	0.022	38.407	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	183	ALA	0	-0.013	-0.018	41.632	0.195	0.195	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.771	-0.862	37.551	-8.512	-8.512	0.000	0.000	0.000	0.000
175	A	185	ILE	0	-0.010	-0.013	40.146	0.194	0.194	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.049	0.028	39.147	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.039	0.015	37.997	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	188	GLY	0	0.019	-0.002	38.414	-0.176	-0.176	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.808	0.887	35.062	8.686	8.686	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.076	0.022	39.374	0.111	0.111	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.073	-0.026	31.601	0.261	0.261	0.000	0.000	0.000	0.000
182	A	192	PHE	0	0.044	0.022	31.329	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	193	LEU	0	0.032	0.021	34.710	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.021	0.002	37.567	0.075	0.075	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.031	0.035	34.074	0.033	0.033	0.000	0.000	0.000	0.000
186	A	196	VAL	0	0.040	0.019	34.574	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.035	-0.020	36.233	0.089	0.089	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.071	-0.035	36.215	0.244	0.244	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.014	-0.006	33.957	0.028	0.028	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.015	0.012	35.867	0.030	0.030	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.016	0.023	39.173	0.195	0.195	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.061	-0.036	41.976	0.134	0.134	0.000	0.000	0.000	0.000
193	A	203	SER	0	0.006	-0.003	41.718	0.049	0.049	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.050	-0.024	44.416	0.102	0.102	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.053	0.013	43.631	-0.162	-0.162	0.000	0.000	0.000	0.000
196	A	206	VAL	0	-0.052	-0.011	44.397	0.169	0.169	0.000	0.000	0.000	0.000
197	A	207	LEU	0	-0.031	0.007	41.217	-0.193	-0.193	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.009	0.002	43.204	0.197	0.197	0.000	0.000	0.000	0.000
199	A	209	ASP	-1	-0.760	-0.872	41.217	-7.766	-7.766	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.052	0.024	44.329	0.211	0.211	0.000	0.000	0.000	0.000
201	A	211	PRO	0	-0.006	-0.038	46.307	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	212	ALA	0	-0.039	-0.014	44.527	0.034	0.034	0.000	0.000	0.000	0.000
203	A	213	VAL	0	0.045	0.038	41.112	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.025	0.022	44.306	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.004	-0.014	47.252	0.007	0.007	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.038	-0.019	41.345	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	217	ALA	0	0.061	0.030	42.908	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	218	HIS	0	0.015	0.014	43.928	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.934	0.970	44.588	6.815	6.815	0.000	0.000	0.000	0.000
210	A	220	PHE	0	0.008	0.013	37.045	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.074	0.039	42.447	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	222	ALA	0	0.011	0.011	44.144	0.036	0.036	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.123	-0.075	41.819	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	224	GLN	0	-0.034	-0.023	38.144	-0.327	-0.327	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.072	-0.032	42.423	0.128	0.128	0.000	0.000	0.000	0.000
216	A	226	LEU	0	0.035	0.017	40.581	0.049	0.049	0.000	0.000	0.000	0.000
217	A	227	THR	0	-0.004	0.000	45.236	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.910	-0.963	48.351	-6.067	-6.067	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.735	0.874	42.007	7.321	7.321	0.000	0.000	0.000	0.000
220	A	230	VAL	0	-0.006	-0.005	43.300	-0.118	-0.118	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.776	-0.863	46.475	-6.119	-6.119	0.000	0.000	0.000	0.000
222	A	232	VAL	0	-0.020	-0.017	46.269	-0.102	-0.102	0.000	0.000	0.000	0.000
223	A	233	ARG	1	0.759	0.869	47.573	6.355	6.355	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.027	-0.019	47.218	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.017	-0.021	48.598	0.178	0.178	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.828	-0.906	48.177	-6.660	-6.660	0.000	0.000	0.000	0.000
227	A	237	PHE	0	0.051	0.014	41.697	0.093	0.093	0.000	0.000	0.000	0.000
228	A	238	PHE	0	-0.037	-0.022	46.683	0.043	0.043	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.916	-0.932	49.999	-5.773	-5.773	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.066	-0.040	48.503	0.050	0.050	0.000	0.000	0.000	0.000
231	A	241	LEU	0	0.031	0.026	45.127	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	242	PRO	0	-0.020	0.008	46.976	0.148	0.148	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.028	0.022	49.117	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	244	GLY	0	-0.009	0.003	50.421	0.062	0.062	0.000	0.000	0.000	0.000
235	A	245	CYS	0	-0.056	-0.014	45.281	0.041	0.041	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.746	-0.870	43.826	-7.145	-7.145	0.000	0.000	0.000	0.000
237	A	247	ALA	0	0.052	0.028	39.514	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	248	TYR	0	-0.025	-0.039	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	VAL	0	-0.005	0.000	35.525	-0.198	-0.198	0.000	0.000	0.000	0.000
240	A	250	LEU	0	0.005	0.003	36.549	0.198	0.198	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.804	0.875	32.508	8.571	8.571	0.000	0.000	0.000	0.000
242	A	252	GLY	0	0.076	0.048	32.098	0.067	0.067	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.072	-0.024	32.655	0.171	0.171	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.010	-0.025	35.617	0.169	0.169	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.861	-0.930	30.018	-10.239	-10.239	0.000	0.000	0.000	0.000
246	A	256	ASP	-1	-0.824	-0.916	33.900	-8.584	-8.584	0.000	0.000	0.000	0.000
247	A	257	TRP	0	-0.041	-0.004	36.609	0.420	0.420	0.000	0.000	0.000	0.000
248	A	258	ALA	0	0.046	0.024	38.921	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.741	-0.871	38.597	-8.011	-8.011	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.015	-0.006	41.208	0.068	0.068	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.807	-0.902	43.928	-6.753	-6.753	0.000	0.000	0.000	0.000
252	A	262	ALA	0	0.050	0.027	40.016	0.053	0.053	0.000	0.000	0.000	0.000
253	A	263	VAL	0	0.004	0.014	42.034	0.035	0.035	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.787	0.883	44.197	6.681	6.681	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.010	0.008	41.618	0.133	0.133	0.000	0.000	0.000	0.000
256	A	266	LEU	0	0.021	0.014	39.637	0.058	0.058	0.000	0.000	0.000	0.000
257	A	267	VAL	0	0.028	0.011	43.831	0.078	0.078	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.768	0.870	47.473	6.325	6.325	0.000	0.000	0.000	0.000
259	A	269	ILE	0	0.022	0.010	42.236	0.091	0.091	0.000	0.000	0.000	0.000
260	A	270	ARG	1	0.812	0.917	45.703	6.677	6.677	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.008	-0.002	47.002	0.096	0.096	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.050	-0.009	48.207	0.122	0.122	0.000	0.000	0.000	0.000
263	A	273	MET	0	0.000	0.003	43.333	0.014	0.014	0.000	0.000	0.000	0.000
264	A	274	GLY	0	-0.043	0.002	48.173	0.050	0.050	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.852	-0.925	49.598	-6.317	-6.317	0.000	0.000	0.000	0.000
266	A	276	ALA	0	-0.006	0.000	48.399	0.027	0.027	0.000	0.000	0.000	0.000
267	A	277	PRO	0	0.023	0.004	46.752	-0.137	-0.137	0.000	0.000	0.000	0.000
268	A	278	GLU	-1	-0.959	-0.973	43.194	-7.376	-7.376	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.013	0.010	42.477	-0.163	-0.163	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.738	0.834	38.760	7.689	7.689	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.008	0.017	38.567	0.142	0.142	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.031	-0.012	34.765	-0.149	-0.149	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.001	-0.002	33.165	0.056	0.056	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.042	-0.013	30.328	-0.227	-0.227	0.000	0.000	0.000	0.000
275	A	285	ASP	-1	-0.778	-0.906	28.974	-10.486	-10.486	0.000	0.000	0.000	0.000
276	A	286	SER	0	-0.066	-0.032	23.087	-0.403	-0.403	0.000	0.000	0.000	0.000
277	A	287	VAL	0	0.009	0.008	25.644	0.203	0.203	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.059	0.031	23.990	-0.652	-0.652	0.000	0.000	0.000	0.000
279	A	289	GLY	0	-0.042	-0.034	23.087	0.444	0.444	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.915	-0.953	22.749	-11.547	-11.547	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.018	0.009	20.372	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	292	GLY	0	0.047	0.029	16.866	-0.459	-0.459	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-0.888	-0.948	11.776	-19.885	-19.885	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.001	0.007	14.778	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.073	0.039	15.989	0.624	0.624	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.789	0.874	15.553	18.568	18.568	0.000	0.000	0.000	0.000
287	A	297	VAL	0	-0.075	-0.027	14.732	0.104	0.104	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.028	0.002	18.085	0.466	0.466	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.850	-0.920	21.001	-11.551	-11.551	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.053	-0.023	20.204	0.488	0.488	0.000	0.000	0.000	0.000
291	A	301	ASP	-1	-0.824	-0.903	23.004	-12.771	-12.771	0.000	0.000	0.000	0.000
292	A	302	MET	0	-0.033	0.004	25.450	0.468	0.468	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.010	0.014	25.581	0.346	0.346	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.029	-0.026	25.025	0.375	0.375	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.041	-0.023	27.815	0.453	0.453	0.000	0.000	0.000	0.000
296	A	306	VAL	0	-0.055	-0.034	30.827	0.404	0.404	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.966	-0.988	32.427	-8.514	-8.514	0.000	0.000	0.000	0.000
298	A	308	GLY	0	0.024	0.026	34.008	0.026	0.026	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.906	-0.948	30.019	-10.196	-10.196	0.000	0.000	0.000	0.000
300	A	310	HIS	1	0.802	0.902	27.112	11.236	11.236	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.839	0.916	28.884	8.590	8.590	0.000	0.000	0.000	0.000
302	A	312	THR	0	0.025	-0.026	27.692	-0.198	-0.198	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.857	0.914	28.832	10.554	10.554	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.017	0.007	30.622	0.291	0.291	0.000	0.000	0.000	0.000
305	A	315	GLN	0	0.009	0.029	31.748	0.052	0.052	0.000	0.000	0.000	0.000
306	A	316	TRP	0	0.019	0.011	30.562	0.522	0.522	0.000	0.000	0.000	0.000
307	A	317	ASP	-1	-0.883	-0.956	33.972	-8.861	-8.861	0.000	0.000	0.000	0.000
308	A	318	ASP	-1	-0.878	-0.920	36.606	-7.461	-7.461	0.000	0.000	0.000	0.000
309	A	319	LEU	0	-0.018	-0.007	37.538	0.268	0.268	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.015	-0.014	36.441	0.220	0.220	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.024	0.017	40.346	0.227	0.227	0.000	0.000	0.000	0.000
312	A	322	ARG	1	0.704	0.819	40.184	7.861	7.861	0.000	0.000	0.000	0.000
313	A	323	ALA	0	-0.025	-0.014	43.229	0.166	0.166	0.000	0.000	0.000	0.000
314	A	324	GLY	0	-0.020	0.009	45.167	0.076	0.076	0.000	0.000	0.000	0.000
315	A	325	PHE	0	-0.024	-0.034	40.603	0.057	0.057	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.798	-0.882	39.782	-7.505	-7.505	0.000	0.000	0.000	0.000
317	A	327	ILE	0	0.012	0.000	32.955	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	328	VAL	0	-0.088	-0.044	36.102	0.023	0.023	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.014	-0.018	32.229	-0.099	-0.099	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.020	-0.006	27.137	0.217	0.217	0.000	0.000	0.000	0.000
321	A	331	HIS	0	-0.014	-0.001	27.461	-0.599	-0.599	0.000	0.000	0.000	0.000
322	A	332	PRO	0	0.004	-0.009	22.310	0.065	0.065	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.017	0.009	23.524	0.226	0.226	0.000	0.000	0.000	0.000
324	A	334	GLY	0	0.093	0.052	19.635	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	335	ASP	-1	-1.001	-1.001	15.243	-18.946	-18.946	0.000	0.000	0.000	0.000
326	A	336	VAL	0	-0.036	-0.029	17.703	-0.423	-0.423	0.000	0.000	0.000	0.000
327	A	337	TRP	0	0.031	0.031	20.591	0.550	0.550	0.000	0.000	0.000	0.000
328	A	338	ALA	0	0.019	0.019	23.770	-0.336	-0.336	0.000	0.000	0.000	0.000
329	A	339	VAL	0	-0.006	-0.006	26.521	0.330	0.330	0.000	0.000	0.000	0.000
330	A	340	ILE	0	0.027	0.012	30.142	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.750	-0.837	32.345	-8.369	-8.369	0.000	0.000	0.000	0.000
332	A	342	CYS	0	-0.018	-0.005	35.091	0.030	0.030	0.000	0.000	0.000	0.000
333	A	343	ARG	1	0.849	0.902	38.110	7.729	7.729	0.000	0.000	0.000	0.000
334	A	344	GLY	0	0.053	0.034	41.427	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	345	THR	0	-0.099	-0.054	44.134	0.229	0.229	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)