FMO DATABASE

FMODB ID: 1NK9Z

Calculation Name: 3PID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PID

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6355023.587026
FMO2-HF: Nuclear repulsion	6203179.452093
FMO2-HF: Total energy	-151844.134933
FMO2-MP2: Total energy	-152292.843065

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:998:GLU)

Summations of interaction energy for fragment #1(A:998:GLU)

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.
92.082	95.366	4.758	-2.524	-5.516	0.013

Interaction energy analysis for fragmet #1(A:998:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.970 / q_NPA : -1.001

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	1	MET	0	-0.024	-0.006	2.033	-3.674	-1.306	4.694	-2.315	-4.748	0.013
4	A	2	LYS	1	0.904	0.966	4.076	-30.001	-29.868	0.003	-0.050	-0.085	0.000
5	A	3	ILE	0	-0.044	-0.031	6.558	0.056	0.056	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.022	-0.028	9.854	-1.093	-1.093	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.050	-0.005	13.540	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.049	0.024	16.365	-0.626	-0.626	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.027	0.010	19.524	-0.308	-0.308	0.000	0.000	0.000	0.000
10	A	8	THR	0	-0.044	-0.044	20.859	0.234	0.234	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.045	0.031	22.726	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.064	0.007	23.022	0.514	0.514	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.034	0.038	20.442	0.452	0.452	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.041	0.012	18.901	0.690	0.690	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.009	0.007	18.066	0.800	0.800	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.026	-0.018	18.744	0.573	0.573	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.015	-0.021	15.290	1.045	1.045	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.021	0.001	14.207	1.117	1.117	0.000	0.000	0.000	0.000
19	A	17	VAL	0	0.009	0.000	14.172	0.779	0.779	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.052	-0.016	13.213	0.229	0.229	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.044	0.011	8.824	0.381	0.381	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.015	0.009	10.101	1.590	1.590	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.105	-0.061	12.133	-1.181	-1.181	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.060	-0.035	6.877	-1.627	-1.627	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.017	0.027	2.897	4.472	4.978	0.062	-0.136	-0.432	0.000
26	A	24	GLU	-1	-0.947	-0.963	7.462	23.757	23.757	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.034	-0.006	9.482	0.815	0.815	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.024	-0.012	12.047	-1.424	-1.424	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.022	-0.015	14.952	0.148	0.148	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.004	0.002	17.984	-0.492	-0.492	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.810	-0.914	20.428	11.337	11.337	0.000	0.000	0.000	0.000
32	A	30	ILE	0	0.014	0.004	24.107	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.054	-0.015	27.254	-0.393	-0.393	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.028	0.001	27.134	0.229	0.229	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.039	0.027	28.747	0.150	0.150	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.860	0.926	26.543	-11.152	-11.152	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.016	0.016	23.524	0.304	0.304	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.839	-0.923	24.790	10.890	10.890	0.000	0.000	0.000	0.000
39	A	37	MET	0	-0.065	-0.019	27.036	0.000	0.000	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.004	-0.012	21.752	0.150	0.150	0.000	0.000	0.000	0.000
41	A	39	ASN	0	-0.005	0.003	21.493	0.865	0.865	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.090	-0.033	23.518	0.069	0.069	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.908	0.951	21.277	-13.404	-13.404	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.005	0.018	24.526	-0.269	-0.269	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.017	-0.002	25.372	0.375	0.375	0.000	0.000	0.000	0.000
46	A	44	PRO	0	-0.015	-0.025	25.062	-0.401	-0.401	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.042	-0.005	24.479	-0.316	-0.316	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.013	0.005	28.503	0.079	0.079	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.815	-0.924	25.118	11.689	11.689	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.856	0.917	26.914	-9.508	-9.508	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.709	-0.837	22.982	10.888	10.888	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.022	-0.013	21.650	0.453	0.453	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.022	-0.026	23.177	0.160	0.160	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.806	-0.886	24.980	10.437	10.437	0.000	0.000	0.000	0.000
55	A	53	TYR	0	-0.006	-0.020	17.591	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.039	-0.020	19.977	0.332	0.332	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.027	-0.008	21.983	0.085	0.085	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.978	-0.990	23.207	10.752	10.752	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.890	0.961	17.667	-13.298	-13.298	0.000	0.000	0.000	0.000
60	A	58	PRO	0	-0.045	-0.021	15.516	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.011	0.010	14.649	0.821	0.821	0.000	0.000	0.000	0.000
62	A	60	ASN	0	-0.021	0.005	11.525	-1.334	-1.334	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.038	0.006	12.837	0.882	0.882	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.838	0.910	15.568	-18.531	-18.531	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.014	-0.003	17.606	0.507	0.507	0.000	0.000	0.000	0.000
66	A	64	THR	0	0.004	-0.006	19.327	-0.550	-0.550	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.022	0.025	21.776	0.189	0.189	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.878	-0.942	22.308	13.140	13.140	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.887	0.909	21.019	-11.514	-11.514	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.015	0.011	19.705	1.114	1.114	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.805	-0.877	18.117	17.329	17.329	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.000	-0.007	16.729	1.189	1.189	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.021	-0.007	15.096	1.043	1.043	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.966	1.004	14.244	-14.503	-14.503	0.000	0.000	0.000	0.000
75	A	73	ASN	0	-0.016	-0.019	10.331	-1.430	-1.430	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.005	0.029	9.284	2.636	2.636	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.801	-0.907	5.488	50.588	50.692	-0.001	0.001	-0.103	0.000
78	A	76	TYR	0	-0.066	-0.059	5.749	-1.122	-1.122	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.001	-0.003	10.499	-0.542	-0.542	0.000	0.000	0.000	0.000
80	A	78	ILE	0	-0.007	-0.001	12.646	-0.756	-0.756	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.026	-0.017	15.603	-0.682	-0.682	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.023	0.001	19.328	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.017	-0.017	21.559	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.001	0.007	24.713	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.049	0.002	27.166	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.922	-0.966	29.900	8.479	8.479	0.000	0.000	0.000	0.000
87	A	85	TYR	0	-0.001	-0.014	33.219	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.767	-0.876	35.189	7.356	7.356	0.000	0.000	0.000	0.000
89	A	87	PRO	0	-0.066	-0.057	38.862	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.868	0.944	40.854	-7.067	-7.067	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.014	-0.046	41.660	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.035	0.067	38.758	0.157	0.157	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.018	0.021	36.238	0.216	0.216	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.040	0.002	29.863	0.010	0.010	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.019	0.017	33.109	0.332	0.332	0.000	0.000	0.000	0.000
96	A	94	THR	0	0.010	-0.045	28.269	0.059	0.059	0.000	0.000	0.000	0.000
97	A	95	SER	0	0.004	-0.004	28.496	0.417	0.417	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.015	-0.031	26.986	0.399	0.399	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.023	0.015	23.009	0.382	0.382	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.794	-0.890	24.235	10.956	10.956	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.046	-0.013	26.158	0.157	0.157	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.011	0.005	20.274	0.237	0.237	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.042	0.008	21.247	0.579	0.579	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.850	0.931	22.239	-11.169	-11.169	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.787	-0.883	22.609	12.549	12.549	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.011	-0.007	16.707	0.301	0.301	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.032	-0.020	18.732	0.737	0.737	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.970	-0.978	20.587	12.949	12.949	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.079	-0.035	18.022	0.181	0.181	0.000	0.000	0.000	0.000
110	A	108	ASN	0	-0.082	-0.053	12.119	0.324	0.324	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.023	0.015	15.948	0.878	0.878	0.000	0.000	0.000	0.000
112	A	110	ASN	0	-0.020	-0.014	12.201	-0.405	-0.405	0.000	0.000	0.000	0.000
113	A	111	ALA	0	-0.022	0.019	11.623	1.903	1.903	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.009	-0.010	10.830	-1.971	-1.971	0.000	0.000	0.000	0.000
115	A	113	MET	0	-0.040	-0.003	12.695	0.031	0.031	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.002	0.003	12.081	-0.422	-0.422	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.022	-0.011	15.502	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.887	0.941	16.198	-16.287	-16.287	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.037	-0.029	20.083	-0.320	-0.320	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.012	-0.006	23.597	0.107	0.107	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.007	0.015	23.399	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	120	PRO	0	0.012	0.017	27.393	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.008	-0.016	28.432	0.322	0.322	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.023	-0.009	27.943	-0.334	-0.334	0.000	0.000	0.000	0.000
125	A	123	PHE	0	-0.043	-0.013	24.091	0.109	0.109	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.028	-0.009	20.775	0.235	0.235	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.939	0.963	24.092	-10.485	-10.485	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.827	-0.899	25.621	10.279	10.279	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.007	-0.005	23.790	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.893	0.955	20.153	-14.874	-14.874	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.938	-0.965	24.335	10.295	10.295	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.805	0.907	27.630	-10.490	-10.490	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.064	-0.052	24.804	-0.261	-0.261	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.017	0.035	26.080	0.113	0.113	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.058	-0.021	20.794	0.540	0.540	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.835	-0.932	18.710	15.122	15.122	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.082	-0.041	15.255	0.534	0.534	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.028	0.022	16.620	0.262	0.262	0.000	0.000	0.000	0.000
139	A	137	ILE	0	-0.007	0.007	13.398	-0.425	-0.425	0.000	0.000	0.000	0.000
140	A	138	PHE	0	0.021	0.026	17.434	0.121	0.121	0.000	0.000	0.000	0.000
141	A	139	SER	0	-0.007	-0.031	16.369	0.475	0.475	0.000	0.000	0.000	0.000
142	A	140	PRO	0	-0.019	0.006	18.489	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.859	-0.935	20.173	12.492	12.492	0.000	0.000	0.000	0.000
144	A	142	PHE	0	-0.039	-0.045	21.411	-0.690	-0.690	0.000	0.000	0.000	0.000
145	A	143	LEU	0	-0.035	-0.007	20.752	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.834	0.903	24.796	-10.597	-10.597	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.907	-0.958	27.298	9.966	9.966	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.000	0.014	28.156	-0.327	-0.327	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.707	0.812	26.881	-10.448	-10.448	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.053	0.047	23.226	0.231	0.231	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.054	0.019	18.099	0.473	0.473	0.000	0.000	0.000	0.000
152	A	150	TYR	0	-0.018	-0.002	20.604	0.346	0.346	0.000	0.000	0.000	0.000
153	A	151	ASP	-1	-0.751	-0.882	22.152	11.352	11.352	0.000	0.000	0.000	0.000
154	A	152	ASN	0	0.022	-0.002	17.350	0.490	0.490	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.018	0.022	16.961	0.550	0.550	0.000	0.000	0.000	0.000
156	A	154	HIS	1	0.843	0.919	18.808	-12.251	-12.251	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.080	0.072	17.690	-0.694	-0.694	0.000	0.000	0.000	0.000
158	A	156	SER	0	0.001	-0.011	21.008	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.912	0.956	20.541	-11.960	-11.960	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.039	0.035	14.301	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.016	-0.008	18.016	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.016	0.005	13.409	0.031	0.031	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.005	-0.003	16.756	-0.304	-0.304	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.770	-0.851	14.870	19.527	19.527	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.846	0.924	16.342	-13.046	-13.046	0.000	0.000	0.000	0.000
166	A	164	SER	0	-0.006	-0.043	13.613	0.156	0.156	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.107	0.057	9.955	0.446	0.446	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.767	0.854	8.499	-19.346	-19.346	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.033	0.027	9.261	0.997	0.997	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.948	-0.997	10.578	22.082	22.082	0.000	0.000	0.000	0.000
171	A	169	ARG	1	1.027	1.011	3.817	-43.861	-43.688	0.000	-0.024	-0.148	0.000
172	A	170	PHE	0	0.033	0.030	6.820	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.018	-0.028	8.817	-1.265	-1.265	0.000	0.000	0.000	0.000
174	A	172	ASP	-1	-0.923	-0.966	7.206	26.518	26.518	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.005	0.011	4.957	-1.050	-1.050	0.000	0.000	0.000	0.000
176	A	174	LEU	0	-0.065	-0.038	8.154	-2.010	-2.010	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.844	0.908	11.207	-21.190	-21.190	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.900	-0.928	6.121	29.516	29.516	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.041	0.036	9.988	-0.776	-0.776	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.049	-0.021	12.162	-1.426	-1.426	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.002	0.003	15.235	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.791	0.893	18.065	-12.848	-12.848	0.000	0.000	0.000	0.000
183	A	181	GLN	0	0.021	-0.003	15.401	0.940	0.940	0.000	0.000	0.000	0.000
184	A	182	ASP	-1	-0.928	-0.967	17.258	13.568	13.568	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.021	0.006	15.582	-0.740	-0.740	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.007	0.001	17.954	0.558	0.558	0.000	0.000	0.000	0.000
187	A	185	THR	0	0.010	-0.003	14.806	0.590	0.590	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.039	-0.009	18.151	-0.296	-0.296	0.000	0.000	0.000	0.000
189	A	187	PHE	0	0.041	0.027	13.285	0.243	0.243	0.000	0.000	0.000	0.000
190	A	188	THR	0	-0.046	-0.043	18.421	-0.622	-0.622	0.000	0.000	0.000	0.000
191	A	189	ASP	-1	-0.780	-0.869	20.119	13.947	13.947	0.000	0.000	0.000	0.000
192	A	190	SER	0	0.013	-0.001	21.889	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	191	THR	0	0.013	-0.004	22.787	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.871	-0.940	25.100	11.244	11.244	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.001	-0.004	21.580	-0.215	-0.215	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.759	-0.880	23.658	11.910	11.910	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.007	0.007	25.652	-0.379	-0.379	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.027	0.000	23.734	-0.368	-0.368	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.899	0.951	24.796	-11.842	-11.842	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.031	0.040	28.372	-0.325	-0.325	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.032	0.004	31.128	-0.401	-0.401	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.042	-0.012	29.591	-0.243	-0.243	0.000	0.000	0.000	0.000
203	A	201	ASN	0	0.003	-0.024	30.550	-0.216	-0.216	0.000	0.000	0.000	0.000
204	A	202	THR	0	-0.004	-0.011	33.301	-0.363	-0.363	0.000	0.000	0.000	0.000
205	A	203	TYR	0	0.032	0.034	34.788	-0.272	-0.272	0.000	0.000	0.000	0.000
206	A	204	LEU	0	0.001	-0.005	32.483	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	205	ALA	0	-0.025	-0.011	36.742	-0.220	-0.220	0.000	0.000	0.000	0.000
208	A	206	LEU	0	0.008	0.005	39.307	-0.223	-0.223	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.774	0.897	38.607	-7.896	-7.896	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.017	-0.010	40.077	-0.177	-0.177	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.028	-0.029	42.669	-0.190	-0.190	0.000	0.000	0.000	0.000
212	A	210	TYR	0	0.005	0.016	44.509	-0.190	-0.190	0.000	0.000	0.000	0.000
213	A	211	PHE	0	0.058	0.010	42.959	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.014	0.011	46.336	-0.181	-0.181	0.000	0.000	0.000	0.000
215	A	213	GLU	-1	-0.940	-0.968	48.680	6.040	6.040	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.020	0.002	49.311	-0.143	-0.143	0.000	0.000	0.000	0.000
217	A	215	ASP	-1	-0.724	-0.844	50.765	5.781	5.781	0.000	0.000	0.000	0.000
218	A	216	SER	0	-0.034	-0.013	52.609	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	217	TYR	0	-0.018	0.002	54.730	-0.155	-0.155	0.000	0.000	0.000	0.000
220	A	218	ALA	0	0.004	-0.008	55.270	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.808	-0.874	56.656	5.335	5.335	0.000	0.000	0.000	0.000
222	A	220	SER	0	-0.053	-0.028	58.487	-0.135	-0.135	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.041	-0.019	60.224	-0.125	-0.125	0.000	0.000	0.000	0.000
224	A	222	GLY	0	-0.009	0.013	61.560	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.040	-0.011	58.402	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	224	ASN	0	0.002	-0.013	55.407	0.144	0.144	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.039	-0.003	52.054	0.061	0.061	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.954	0.986	49.039	-6.071	-6.071	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.004	0.004	51.215	0.051	0.051	0.000	0.000	0.000	0.000
230	A	228	ILE	0	0.005	0.010	51.870	0.050	0.050	0.000	0.000	0.000	0.000
231	A	229	ILE	0	-0.001	-0.007	46.660	0.093	0.093	0.000	0.000	0.000	0.000
232	A	230	GLU	-1	-0.883	-0.952	47.582	6.361	6.361	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.021	-0.013	47.993	0.071	0.071	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.023	-0.012	46.320	0.054	0.054	0.000	0.000	0.000	0.000
235	A	233	CYS	0	-0.059	-0.026	43.504	0.143	0.143	0.000	0.000	0.000	0.000
236	A	234	LEU	0	0.006	0.023	43.408	0.173	0.173	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.841	-0.906	43.856	6.959	6.959	0.000	0.000	0.000	0.000
238	A	236	PRO	0	-0.022	-0.020	39.969	0.165	0.165	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.847	0.923	36.704	-7.606	-7.606	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.013	0.009	40.274	0.090	0.090	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.010	0.000	39.271	0.206	0.206	0.000	0.000	0.000	0.000
242	A	240	ASN	0	0.046	0.018	40.313	-0.134	-0.134	0.000	0.000	0.000	0.000
243	A	241	HIS	0	0.054	0.036	36.882	0.151	0.151	0.000	0.000	0.000	0.000
244	A	242	TYR	0	-0.033	-0.051	33.664	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	243	ASN	0	0.026	-0.007	39.591	0.041	0.041	0.000	0.000	0.000	0.000
246	A	244	ASN	0	0.026	0.005	43.019	-0.300	-0.300	0.000	0.000	0.000	0.000
247	A	245	PRO	0	0.001	0.015	44.727	0.068	0.068	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.041	0.012	44.790	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.027	0.006	47.631	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	248	GLY	0	0.016	-0.004	46.346	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	249	TYR	0	-0.035	-0.032	40.620	0.115	0.115	0.000	0.000	0.000	0.000
252	A	250	GLY	0	-0.023	-0.046	40.796	-0.147	-0.147	0.000	0.000	0.000	0.000
253	A	251	GLY	0	0.025	-0.006	37.884	0.196	0.196	0.000	0.000	0.000	0.000
254	A	252	TYR	0	-0.004	-0.015	34.853	-0.155	-0.155	0.000	0.000	0.000	0.000
255	A	253	CYS	0	-0.012	0.015	32.480	0.138	0.138	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.070	0.035	34.677	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	255	PRO	0	-0.042	-0.011	36.923	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.884	0.951	36.115	-8.585	-8.585	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.787	-0.895	32.155	9.379	9.379	0.000	0.000	0.000	0.000
260	A	258	THR	0	-0.021	-0.018	35.408	-0.078	-0.078	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.881	0.942	38.397	-7.415	-7.415	0.000	0.000	0.000	0.000
262	A	260	GLN	0	0.065	0.045	32.370	0.151	0.151	0.000	0.000	0.000	0.000
263	A	261	LEU	0	-0.034	-0.017	34.326	0.016	0.016	0.000	0.000	0.000	0.000
264	A	262	LEU	0	0.007	-0.007	36.768	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.003	0.008	38.905	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	264	ASN	0	0.002	-0.006	33.914	-0.147	-0.147	0.000	0.000	0.000	0.000
267	A	265	TYR	0	-0.078	-0.042	36.957	0.035	0.035	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.941	-0.951	40.464	7.015	7.015	0.000	0.000	0.000	0.000
269	A	267	SER	0	-0.040	-0.025	41.948	-0.196	-0.196	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.038	-0.012	39.253	0.001	0.001	0.000	0.000	0.000	0.000
271	A	269	PRO	0	0.008	-0.003	42.715	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	270	ASN	0	-0.019	-0.014	43.100	0.083	0.083	0.000	0.000	0.000	0.000
273	A	271	ASN	0	0.036	0.013	45.184	-0.213	-0.213	0.000	0.000	0.000	0.000
274	A	272	ILE	0	0.033	0.009	42.331	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	273	ILE	0	0.010	0.011	38.993	0.001	0.001	0.000	0.000	0.000	0.000
276	A	274	ALA	0	0.042	0.017	42.233	0.026	0.026	0.000	0.000	0.000	0.000
277	A	275	ALA	0	0.059	0.030	45.265	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.003	0.013	40.271	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	277	VAL	0	-0.018	0.006	42.550	0.002	0.002	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.926	-0.963	44.803	6.292	6.292	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.042	0.019	46.697	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	280	ASN	0	-0.041	-0.027	44.267	-0.144	-0.144	0.000	0.000	0.000	0.000
283	A	281	ARG	1	0.880	0.945	47.444	-6.224	-6.224	0.000	0.000	0.000	0.000
284	A	282	THR	0	0.085	0.042	50.361	-0.138	-0.138	0.000	0.000	0.000	0.000
285	A	283	ARG	1	0.809	0.910	49.082	-6.186	-6.186	0.000	0.000	0.000	0.000
286	A	284	LYS	1	0.904	0.939	45.833	-6.692	-6.692	0.000	0.000	0.000	0.000
287	A	285	ASP	-1	-0.836	-0.903	52.077	5.637	5.637	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.029	0.035	54.690	-0.085	-0.085	0.000	0.000	0.000	0.000
289	A	287	ILE	0	-0.009	-0.003	52.077	-0.069	-0.069	0.000	0.000	0.000	0.000
290	A	288	ALA	0	-0.032	-0.026	55.421	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.903	-0.953	57.294	5.148	5.148	0.000	0.000	0.000	0.000
292	A	290	SER	0	-0.071	-0.044	58.392	-0.130	-0.130	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.030	-0.022	55.942	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.013	-0.021	60.446	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	293	ALA	0	-0.026	0.000	63.050	-0.108	-0.108	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.923	0.960	60.764	-5.157	-5.157	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.851	0.933	65.808	-4.615	-4.615	0.000	0.000	0.000	0.000
298	A	296	PRO	0	-0.003	0.021	62.787	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	297	LYS	1	0.913	0.934	65.835	-4.455	-4.455	0.000	0.000	0.000	0.000
300	A	298	VAL	0	0.014	0.013	62.155	0.015	0.015	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.017	-0.001	57.789	0.005	0.005	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.021	0.008	58.133	0.026	0.026	0.000	0.000	0.000	0.000
303	A	301	VAL	0	-0.032	-0.029	51.570	0.021	0.021	0.000	0.000	0.000	0.000
304	A	302	TYR	0	-0.088	-0.109	50.589	0.031	0.031	0.000	0.000	0.000	0.000
305	A	303	ARG	1	0.816	0.878	46.020	-6.408	-6.408	0.000	0.000	0.000	0.000
306	A	304	LEU	0	-0.064	-0.038	44.351	0.041	0.041	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.059	0.028	42.023	0.151	0.151	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.118	-0.067	44.442	-0.146	-0.146	0.000	0.000	0.000	0.000
309	A	318	ILE	0	0.108	0.056	46.554	-0.122	-0.122	0.000	0.000	0.000	0.000
310	A	319	GLN	0	0.035	0.022	47.186	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.079	-0.045	48.943	-0.107	-0.107	0.000	0.000	0.000	0.000
312	A	321	ILE	0	0.024	0.025	50.469	-0.113	-0.113	0.000	0.000	0.000	0.000
313	A	322	MET	0	0.046	0.039	52.005	-0.086	-0.086	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.921	0.967	52.326	-5.932	-5.932	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.769	0.858	51.475	-5.985	-5.985	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.026	0.023	56.888	-0.093	-0.093	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.920	0.952	55.409	-5.710	-5.710	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.068	-0.020	58.659	-0.079	-0.079	0.000	0.000	0.000	0.000
319	A	328	LYS	1	0.897	0.947	60.483	-5.147	-5.147	0.000	0.000	0.000	0.000
320	A	329	GLY	0	-0.005	0.007	62.989	-0.084	-0.084	0.000	0.000	0.000	0.000
321	A	330	ILE	0	-0.016	0.009	62.476	-0.065	-0.065	0.000	0.000	0.000	0.000
322	A	331	PRO	0	-0.016	-0.011	61.767	0.105	0.105	0.000	0.000	0.000	0.000
323	A	332	VAL	0	0.003	-0.001	55.791	0.010	0.010	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.039	-0.001	58.178	0.014	0.014	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.014	-0.009	51.687	0.052	0.052	0.000	0.000	0.000	0.000
326	A	335	TYR	0	0.034	0.039	52.296	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	336	GLU	-1	-0.726	-0.848	47.470	6.666	6.666	0.000	0.000	0.000	0.000
328	A	337	PRO	0	0.028	0.020	49.037	0.023	0.023	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.026	-0.005	43.538	0.014	0.014	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.066	-0.029	46.555	0.061	0.061	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.010	-0.010	47.866	-0.223	-0.223	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.955	-0.967	49.669	6.077	6.077	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.912	-0.957	52.345	5.479	5.479	0.000	0.000	0.000	0.000
334	A	343	GLU	-1	-0.880	-0.946	54.496	5.346	5.346	0.000	0.000	0.000	0.000
335	A	344	PHE	0	0.022	0.001	47.543	0.144	0.144	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.044	-0.033	48.113	-0.056	-0.056	0.000	0.000	0.000	0.000
337	A	346	ASN	0	-0.049	-0.024	53.386	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	347	SER	0	-0.006	0.011	55.512	-0.092	-0.092	0.000	0.000	0.000	0.000
339	A	348	ARG	1	0.895	0.927	56.138	-4.966	-4.966	0.000	0.000	0.000	0.000
340	A	349	VAL	0	-0.014	0.006	52.789	0.026	0.026	0.000	0.000	0.000	0.000
341	A	350	VAL	0	-0.051	-0.031	55.702	-0.076	-0.076	0.000	0.000	0.000	0.000
342	A	351	ARG	1	0.947	0.955	53.720	-5.633	-5.633	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.813	-0.897	56.375	5.184	5.184	0.000	0.000	0.000	0.000
344	A	353	LEU	0	0.033	0.013	55.179	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	354	ASN	0	0.021	0.001	58.042	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	355	ALA	0	-0.006	-0.004	61.591	-0.062	-0.062	0.000	0.000	0.000	0.000
347	A	356	PHE	0	-0.016	-0.009	55.974	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.855	0.922	58.202	-5.299	-5.299	0.000	0.000	0.000	0.000
349	A	358	GLN	0	-0.050	-0.019	61.308	-0.059	-0.059	0.000	0.000	0.000	0.000
350	A	359	GLU	-1	-0.807	-0.877	63.325	4.867	4.867	0.000	0.000	0.000	0.000
351	A	360	ALA	0	-0.013	0.000	60.611	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	361	ASP	-1	-0.790	-0.889	62.641	4.699	4.699	0.000	0.000	0.000	0.000
353	A	362	VAL	0	-0.044	-0.021	59.139	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.003	0.007	55.850	0.043	0.043	0.000	0.000	0.000	0.000
355	A	364	ILE	0	-0.011	-0.006	53.700	0.024	0.024	0.000	0.000	0.000	0.000
356	A	365	SER	0	0.030	-0.009	50.721	0.092	0.092	0.000	0.000	0.000	0.000
357	A	366	ASN	0	0.005	0.006	46.028	-0.090	-0.090	0.000	0.000	0.000	0.000
358	A	367	ARG	1	0.912	0.962	45.110	-6.460	-6.460	0.000	0.000	0.000	0.000
359	A	368	MET	0	0.025	0.038	48.712	-0.067	-0.067	0.000	0.000	0.000	0.000
360	A	369	ALA	0	0.012	-0.011	50.027	0.141	0.141	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.827	-0.918	51.547	5.497	5.497	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.855	-0.885	52.324	5.776	5.776	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.057	-0.047	53.694	-0.100	-0.100	0.000	0.000	0.000	0.000
364	A	373	ALA	0	0.033	0.038	56.668	-0.075	-0.075	0.000	0.000	0.000	0.000
365	A	374	ASP	-1	-0.926	-0.970	58.188	4.917	4.917	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.035	-0.022	59.341	-0.085	-0.085	0.000	0.000	0.000	0.000
367	A	376	ALA	0	0.032	0.012	59.018	0.015	0.015	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.903	-0.947	59.982	4.852	4.852	0.000	0.000	0.000	0.000
369	A	378	LYS	1	0.764	0.893	61.765	-4.932	-4.932	0.000	0.000	0.000	0.000
370	A	379	VAL	0	-0.030	-0.010	55.506	0.062	0.062	0.000	0.000	0.000	0.000
371	A	380	TYR	0	-0.112	-0.082	55.952	0.003	0.003	0.000	0.000	0.000	0.000
372	A	381	THR	0	0.004	-0.041	50.961	0.117	0.117	0.000	0.000	0.000	0.000
373	A	382	ARG	1	0.815	0.888	51.098	-5.768	-5.768	0.000	0.000	0.000	0.000
374	A	383	ASP	-1	-0.850	-0.890	46.205	6.685	6.685	0.000	0.000	0.000	0.000
375	A	384	LEU	0	-0.047	-0.017	47.587	-0.137	-0.137	0.000	0.000	0.000	0.000
376	A	385	PHE	0	-0.022	-0.039	43.520	-0.053	-0.053	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.033	0.020	43.476	0.152	0.152	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.072	-0.038	43.664	0.139	0.139	0.000	0.000	0.000	0.000
379	A	388	ASP	-1	-0.868	-0.919	41.871	7.126	7.126	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.032	-0.040	39.060	0.125	0.125	0.000	0.000	0.000	0.000
381	A	390	GLU	-1	-0.954	-0.961	37.105	7.856	7.856	0.000	0.000	0.000	0.000
382	A	391	HIS	0	-0.048	0.015	37.293	0.232	0.232	0.000	0.000	0.000	0.000
383	A	392	HIS	0	0.010	0.018	32.256	0.105	0.105	0.000	0.000	0.000	0.000
384	A	393	HIS	0	-0.020	-0.044	36.676	-0.114	-0.114	0.000	0.000	0.000	0.000
385	A	394	HIS	0	0.022	0.027	36.855	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	395	HIS	0	0.009	0.012	34.463	-0.120	-0.120	0.000	0.000	0.000	0.000
387	A	396	HIS	0	0.066	0.052	37.577	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLU)