FMO DATABASE

FMODB ID: 52Q2Z

Calculation Name: 4LCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LCM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y7D1

Base Structure: X-ray

Registration Date: 2023-06-26

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6940588.35361
FMO2-HF: Nuclear repulsion	6783042.181529
FMO2-HF: Total energy	-157546.17208
FMO2-MP2: Total energy	-157995.433465

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:12:ASP)

Summations of interaction energy for fragment #1(A:12: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.
-42.922	-35.811	1.897	-3.709	-5.3	0.017

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.936

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	14	VAL	0	0.012	-0.001	2.937	-9.402	-6.528	0.411	-1.437	-1.848	0.012
4	A	15	VAL	0	0.045	0.030	2.679	-11.035	-8.689	1.077	-1.256	-2.167	0.013
5	A	16	LEU	0	0.018	0.015	3.536	-8.028	-7.279	0.010	-0.264	-0.495	0.001
6	A	17	MET	0	-0.026	0.028	5.863	-5.227	-5.227	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.750	-0.856	7.794	26.527	26.527	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.051	-0.043	7.333	-3.047	-3.047	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.003	0.010	9.787	-2.088	-2.088	0.000	0.000	0.000	0.000
10	A	21	PHE	0	0.024	-0.003	11.977	-1.901	-1.901	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.850	0.907	9.214	-26.884	-26.884	0.000	0.000	0.000	0.000
12	A	23	LYN	0	0.099	0.074	12.446	-0.418	-0.418	0.000	0.000	0.000	0.000
13	A	24	ALA	0	0.002	0.035	15.762	-1.129	-1.129	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.021	-0.012	17.648	-0.905	-0.905	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.939	-0.965	17.305	16.323	16.323	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.057	-0.048	19.214	-0.783	-0.783	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.046	-0.028	21.517	-0.697	-0.697	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.033	-0.016	19.464	-0.716	-0.716	0.000	0.000	0.000	0.000
19	A	30	ILE	0	-0.003	-0.003	18.169	-0.358	-0.358	0.000	0.000	0.000	0.000
20	A	31	PRO	0	0.009	0.013	22.657	0.184	0.184	0.000	0.000	0.000	0.000
21	A	32	GLY	0	0.059	0.017	20.912	0.123	0.123	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.043	-0.018	17.939	-0.198	-0.198	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.018	-0.009	18.440	0.379	0.379	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.014	0.012	13.017	-0.292	-0.292	0.000	0.000	0.000	0.000
25	A	36	MET	0	-0.012	-0.008	16.028	0.000	0.000	0.000	0.000	0.000	0.000
26	A	37	ALA	0	0.002	0.000	13.212	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.851	0.924	15.208	-14.679	-14.679	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.676	-0.794	15.831	16.274	16.274	0.000	0.000	0.000	0.000
29	A	40	ALA	0	0.009	0.023	17.882	-0.408	-0.408	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.081	-0.063	17.928	-0.262	-0.262	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.010	0.004	19.024	-0.417	-0.417	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.836	0.913	12.350	-19.527	-19.527	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.015	0.006	11.022	1.497	1.497	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.006	-0.016	14.003	-2.036	-2.036	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.019	-0.021	8.771	-0.567	-0.567	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.008	-0.024	13.260	-1.711	-1.711	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.804	0.901	9.062	-24.574	-24.574	0.000	0.000	0.000	0.000
38	A	49	CYS	0	-0.021	0.002	15.153	-0.852	-0.852	0.000	0.000	0.000	0.000
39	A	50	PHE	0	0.016	0.013	12.278	0.674	0.674	0.000	0.000	0.000	0.000
40	A	51	GLY	0	0.055	0.030	18.310	-0.541	-0.541	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.015	0.011	21.390	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.793	0.888	25.049	-9.655	-9.655	0.000	0.000	0.000	0.000
43	A	54	THR	0	0.001	-0.038	27.255	-0.353	-0.353	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.022	0.011	27.941	0.311	0.311	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.805	0.901	30.147	-8.703	-8.703	0.000	0.000	0.000	0.000
46	A	57	ARG	1	0.865	0.910	29.068	-9.902	-9.902	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.785	-0.889	32.666	9.127	9.127	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.858	-0.929	35.362	8.367	8.367	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.072	-0.037	35.348	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	61	ASN	0	-0.046	-0.017	35.208	0.184	0.184	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.051	-0.018	30.310	0.594	0.594	0.000	0.000	0.000	0.000
52	A	63	LEU	0	0.015	-0.004	27.723	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	64	PRO	0	-0.002	0.022	27.715	0.395	0.395	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.058	0.022	23.824	0.112	0.112	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.032	0.002	22.045	-0.493	-0.493	0.000	0.000	0.000	0.000
56	A	67	GLN	0	-0.041	-0.039	22.049	0.873	0.873	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.045	-0.003	20.941	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.789	-0.891	22.806	10.819	10.819	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.000	0.003	25.943	-0.360	-0.360	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.005	0.005	27.640	0.214	0.214	0.000	0.000	0.000	0.000
61	A	72	CYS	0	-0.026	-0.015	27.141	0.033	0.033	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.843	0.903	29.647	-9.249	-9.249	0.000	0.000	0.000	0.000
63	A	74	LEU	0	0.030	0.009	28.543	0.274	0.274	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.025	0.012	30.644	0.127	0.127	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.000	-0.008	31.562	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.062	0.052	28.266	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	78	THR	0	-0.033	-0.024	30.113	0.069	0.069	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.791	0.901	33.170	-8.516	-8.516	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.041	0.049	27.926	-0.254	-0.254	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.031	0.014	30.458	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.001	-0.028	33.627	-0.200	-0.200	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.035	-0.021	34.368	-0.262	-0.262	0.000	0.000	0.000	0.000
73	A	84	ILE	0	0.023	0.017	31.017	-0.151	-0.151	0.000	0.000	0.000	0.000
74	A	85	MET	0	-0.015	0.015	35.632	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.022	0.006	38.866	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.010	-0.009	35.641	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.002	-0.013	36.871	-0.273	-0.273	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.049	-0.018	40.409	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	90	MET	0	-0.091	-0.037	41.069	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.777	-0.859	38.919	7.752	7.752	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.848	0.912	40.430	-7.328	-7.328	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.011	0.015	45.397	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.015	0.006	46.687	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.031	-0.030	46.108	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.904	0.951	46.852	-5.963	-5.963	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.033	0.003	40.117	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.795	-0.851	44.672	6.912	6.912	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.827	-0.899	47.285	5.811	5.811	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.014	-0.007	49.634	0.066	0.066	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.047	0.011	47.946	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.759	-0.849	51.126	5.598	5.598	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.827	0.906	51.578	-5.924	-5.924	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.003	0.007	49.449	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.041	-0.024	47.420	0.036	0.036	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.046	0.030	52.199	0.007	0.007	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.748	-0.849	53.162	5.845	5.845	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.008	0.009	48.111	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.107	-0.080	52.326	0.053	0.053	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.006	0.018	54.599	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.055	-0.003	52.838	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	112	PRO	0	0.041	0.038	55.670	0.013	0.013	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.043	-0.030	52.962	0.133	0.133	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.036	-0.017	52.735	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.856	-0.914	53.695	5.372	5.372	0.000	0.000	0.000	0.000
105	A	116	GLY	0	-0.010	-0.012	55.558	0.058	0.058	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.024	-0.011	54.483	0.024	0.024	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.799	-0.881	59.546	4.893	4.893	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.924	-0.970	62.812	4.877	4.877	0.000	0.000	0.000	0.000
109	A	120	ALA	0	-0.071	-0.029	65.152	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.011	0.018	61.430	0.008	0.008	0.000	0.000	0.000	0.000
111	A	122	ASN	0	-0.094	-0.060	60.981	0.086	0.086	0.000	0.000	0.000	0.000
112	A	123	PRO	0	-0.018	-0.017	57.890	0.039	0.039	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.843	0.904	59.248	-5.206	-5.206	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.014	-0.015	57.296	0.123	0.123	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.808	0.886	54.216	-5.714	-5.714	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.873	-0.931	57.986	5.137	5.137	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.809	0.895	52.236	-5.733	-5.733	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.870	0.914	54.871	-5.651	-5.651	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.029	0.012	53.371	0.113	0.113	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.811	0.871	52.485	-5.617	-5.617	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.033	0.026	47.162	0.094	0.094	0.000	0.000	0.000	0.000
122	A	133	THR	0	0.014	-0.004	46.176	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	134	LEU	0	0.070	0.014	42.567	0.084	0.084	0.000	0.000	0.000	0.000
124	A	135	ARG	1	0.881	0.909	40.049	-7.099	-7.099	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.026	0.048	41.424	0.147	0.147	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.062	-0.024	42.584	0.081	0.081	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.001	-0.015	38.015	0.133	0.133	0.000	0.000	0.000	0.000
128	A	139	THR	0	-0.042	-0.028	37.115	0.193	0.193	0.000	0.000	0.000	0.000
129	A	140	HIS	0	-0.005	0.007	36.368	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.065	0.026	39.884	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	142	SER	0	-0.032	-0.025	42.781	-0.183	-0.183	0.000	0.000	0.000	0.000
132	A	143	GLY	0	0.064	0.046	45.329	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.002	0.000	44.710	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.059	0.030	43.034	0.108	0.108	0.000	0.000	0.000	0.000
135	A	146	TYR	0	-0.035	-0.030	38.320	0.049	0.049	0.000	0.000	0.000	0.000
136	A	147	VAL	0	0.030	0.012	43.183	0.052	0.052	0.000	0.000	0.000	0.000
137	A	148	PHE	0	0.046	0.017	38.651	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.010	0.015	38.209	0.043	0.043	0.000	0.000	0.000	0.000
139	A	150	HIS	0	0.096	0.047	42.371	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.002	-0.010	45.657	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.046	0.029	48.237	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	153	LEU	0	0.010	0.007	46.671	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.843	0.914	44.394	-6.922	-6.922	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.816	-0.892	49.419	5.761	5.761	0.000	0.000	0.000	0.000
145	A	156	TYR	0	-0.017	-0.015	52.627	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	157	VAL	0	-0.036	-0.026	50.161	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.031	-0.006	52.188	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	159	GLN	0	-0.046	-0.034	53.786	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.008	0.016	55.946	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	161	HIS	0	0.025	0.006	56.799	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.042	-0.028	51.353	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	163	GLN	0	-0.039	-0.009	56.047	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.015	0.013	58.928	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.044	-0.028	55.610	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.816	-0.920	57.438	5.425	5.425	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.845	0.921	59.041	-4.919	-4.919	0.000	0.000	0.000	0.000
157	A	168	PHE	0	-0.033	-0.021	59.547	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.009	0.020	57.825	0.025	0.025	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.038	-0.005	53.489	0.108	0.108	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.055	0.016	49.944	0.082	0.082	0.000	0.000	0.000	0.000
161	A	172	ASN	0	0.092	0.037	49.373	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.763	0.859	41.237	-7.209	-7.209	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.072	-0.049	45.578	0.144	0.144	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.045	0.030	49.395	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	176	PRO	0	-0.037	-0.015	48.023	-0.080	-0.080	0.000	0.000	0.000	0.000
166	A	177	PRO	0	0.001	0.023	50.981	0.023	0.023	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.040	-0.018	49.017	0.151	0.151	0.000	0.000	0.000	0.000
168	A	179	VAL	0	0.000	-0.012	46.691	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.027	-0.022	47.955	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.742	-0.827	50.043	5.743	5.743	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.022	-0.010	47.777	0.138	0.138	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.005	0.005	45.693	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.025	-0.003	46.760	0.023	0.023	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.851	-0.933	43.898	6.847	6.847	0.000	0.000	0.000	0.000
175	A	186	TRP	0	-0.013	0.005	35.139	0.003	0.003	0.000	0.000	0.000	0.000
176	A	187	ILE	0	-0.002	-0.009	40.717	0.013	0.013	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.023	0.024	34.861	0.006	0.006	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.040	-0.009	38.708	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.003	-0.004	40.284	0.144	0.144	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.023	0.020	41.999	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	192	ILE	0	0.034	0.008	36.806	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.767	-0.849	40.084	7.544	7.544	0.000	0.000	0.000	0.000
183	A	194	TRP	0	0.015	0.004	42.320	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.018	0.009	41.178	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.000	0.000	42.399	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.796	0.868	42.980	-6.682	-6.682	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.011	-0.001	45.523	-0.123	-0.123	0.000	0.000	0.000	0.000
188	A	199	VAL	0	0.027	0.009	41.596	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.780	-0.858	45.057	6.544	6.544	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.759	0.836	47.423	-6.089	-6.089	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.034	-0.009	47.534	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.038	-0.038	45.642	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.010	0.009	49.069	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.035	0.000	46.097	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.752	-0.888	45.061	6.923	6.923	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.004	-0.010	41.160	0.116	0.116	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.788	-0.850	39.594	8.034	8.034	0.000	0.000	0.000	0.000
198	A	209	GLN	0	-0.042	-0.027	41.098	0.081	0.081	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.013	-0.014	40.108	0.052	0.052	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.050	0.000	34.972	0.143	0.143	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.043	-0.050	36.886	0.301	0.301	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.859	-0.926	38.491	6.961	6.961	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.033	-0.003	39.017	0.014	0.014	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.002	0.003	32.934	0.142	0.142	0.000	0.000	0.000	0.000
205	A	216	CYS	0	-0.043	-0.025	33.641	0.288	0.288	0.000	0.000	0.000	0.000
206	A	217	ALA	0	0.047	0.031	34.083	0.215	0.215	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.021	0.003	34.982	0.110	0.110	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.014	0.012	29.290	0.268	0.268	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.011	0.011	30.524	0.354	0.354	0.000	0.000	0.000	0.000
210	A	221	ILE	0	-0.100	-0.039	29.601	0.347	0.347	0.000	0.000	0.000	0.000
211	A	222	THR	0	0.070	0.012	31.844	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.816	-0.875	30.042	9.344	9.344	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.026	0.003	30.011	0.264	0.264	0.000	0.000	0.000	0.000
214	A	225	THR	0	-0.018	-0.023	33.060	-0.264	-0.264	0.000	0.000	0.000	0.000
215	A	226	PHE	0	-0.004	-0.012	36.291	0.161	0.161	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.771	0.890	38.906	-6.980	-6.980	0.000	0.000	0.000	0.000
217	A	228	LEU	0	0.044	0.021	35.655	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	229	GLN	0	0.052	0.015	39.010	0.014	0.014	0.000	0.000	0.000	0.000
219	A	230	GLN	0	-0.041	-0.013	42.339	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.840	0.911	35.727	-8.337	-8.337	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.062	0.030	38.860	0.234	0.234	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.804	-0.893	37.470	8.265	8.265	0.000	0.000	0.000	0.000
223	A	234	MET	0	-0.049	0.001	32.837	0.243	0.243	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.005	-0.008	34.557	0.226	0.226	0.000	0.000	0.000	0.000
225	A	236	ALA	0	0.020	0.007	35.938	0.137	0.137	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.759	0.847	30.339	-9.408	-9.408	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.842	0.917	30.970	-8.305	-8.305	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.049	0.022	28.570	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	240	ASP	-1	-0.819	-0.848	30.542	8.631	8.631	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.034	0.008	30.894	0.450	0.450	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.001	-0.004	28.476	-0.072	-0.072	0.000	0.000	0.000	0.000
232	A	243	HIS	0	0.020	0.007	30.806	0.230	0.230	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.770	0.845	24.056	-11.743	-11.743	0.000	0.000	0.000	0.000
234	A	245	ASN	0	-0.036	-0.032	30.424	-0.355	-0.355	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.015	-0.010	32.168	0.234	0.234	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.018	-0.016	34.002	-0.177	-0.177	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.804	-0.905	33.007	9.237	9.237	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.028	0.023	29.057	0.240	0.240	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.842	0.936	28.124	-9.432	-9.432	0.000	0.000	0.000	0.000
240	A	251	LEU	0	0.032	0.026	25.264	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	252	ARG	1	0.898	0.947	29.788	-8.919	-8.919	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.036	-0.055	32.709	0.240	0.240	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.843	-0.910	34.422	8.163	8.163	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.878	-0.900	36.190	7.987	7.987	0.000	0.000	0.000	0.000
245	A	256	THR	0	-0.121	-0.061	37.378	-0.213	-0.213	0.000	0.000	0.000	0.000
246	A	266	CYS	0	0.000	0.025	43.231	0.038	0.038	0.000	0.000	0.000	0.000
247	A	267	PHE	0	-0.007	-0.038	41.332	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	268	GLY	0	0.082	0.037	39.122	0.156	0.156	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.014	0.029	37.497	0.209	0.209	0.000	0.000	0.000	0.000
250	A	270	GLN	0	-0.006	-0.036	35.674	0.168	0.168	0.000	0.000	0.000	0.000
251	A	271	GLY	0	-0.006	0.008	36.124	0.120	0.120	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.015	0.027	32.905	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.014	0.005	32.737	0.192	0.192	0.000	0.000	0.000	0.000
254	A	274	SER	0	0.009	-0.026	28.298	-0.228	-0.228	0.000	0.000	0.000	0.000
255	A	275	SER	0	-0.035	0.015	26.755	0.267	0.267	0.000	0.000	0.000	0.000
256	A	276	PRO	0	0.025	0.006	22.069	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	277	GLY	0	0.047	0.008	22.966	0.159	0.159	0.000	0.000	0.000	0.000
258	A	278	SER	0	-0.033	-0.019	23.931	-0.122	-0.122	0.000	0.000	0.000	0.000
259	A	279	TYR	0	0.013	-0.013	24.747	-0.144	-0.144	0.000	0.000	0.000	0.000
260	A	280	MET	0	0.000	0.000	18.593	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	281	LYS	1	0.818	0.907	23.203	-10.425	-10.425	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.016	0.015	25.779	-0.146	-0.146	0.000	0.000	0.000	0.000
263	A	283	LEU	0	-0.012	-0.009	22.059	-0.082	-0.082	0.000	0.000	0.000	0.000
264	A	284	HIS	0	0.024	-0.012	20.817	-0.279	-0.279	0.000	0.000	0.000	0.000
265	A	285	SER	0	-0.098	-0.054	23.822	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.001	-0.010	26.774	-0.133	-0.133	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.047	-0.017	20.026	-0.099	-0.099	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.823	0.897	24.063	-11.127	-11.127	0.000	0.000	0.000	0.000
269	A	289	ARG	1	0.772	0.854	25.771	-10.052	-10.052	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.755	-0.858	28.848	9.864	9.864	0.000	0.000	0.000	0.000
271	A	291	GLY	0	0.012	0.014	30.623	-0.231	-0.231	0.000	0.000	0.000	0.000
272	A	292	LEU	0	-0.072	-0.028	30.720	-0.234	-0.234	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.020	0.007	30.639	-0.160	-0.160	0.000	0.000	0.000	0.000
274	A	294	LEU	0	0.014	0.002	34.175	-0.228	-0.228	0.000	0.000	0.000	0.000
275	A	295	GLN	0	-0.028	-0.021	34.484	0.162	0.162	0.000	0.000	0.000	0.000
276	A	296	PRO	0	0.018	-0.002	32.475	0.049	0.049	0.000	0.000	0.000	0.000
277	A	297	GLY	0	0.030	0.029	33.457	0.133	0.133	0.000	0.000	0.000	0.000
278	A	298	THR	0	-0.035	-0.049	36.066	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	299	VAL	0	0.022	0.003	29.839	0.047	0.047	0.000	0.000	0.000	0.000
280	A	300	ASP	-1	-0.805	-0.857	31.198	9.583	9.583	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.045	-0.034	32.656	0.017	0.017	0.000	0.000	0.000	0.000
282	A	302	MET	0	-0.084	-0.028	31.446	-0.075	-0.075	0.000	0.000	0.000	0.000
283	A	303	PHE	0	0.000	-0.011	25.590	0.109	0.109	0.000	0.000	0.000	0.000
284	A	304	GLN	0	-0.021	0.000	30.589	0.266	0.266	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.046	-0.007	32.522	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	306	ALA	0	-0.018	-0.025	34.483	-0.219	-0.219	0.000	0.000	0.000	0.000
287	A	307	LEU	0	-0.090	-0.026	36.151	-0.235	-0.235	0.000	0.000	0.000	0.000
288	A	308	GLU	-1	-0.787	-0.882	39.080	6.930	6.930	0.000	0.000	0.000	0.000
289	A	309	PRO	0	0.047	0.007	39.812	0.078	0.078	0.000	0.000	0.000	0.000
290	A	310	ARG	1	0.833	0.902	40.553	-6.556	-6.556	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.048	-0.018	40.971	0.016	0.016	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.769	-0.851	35.335	8.806	8.806	0.000	0.000	0.000	0.000
293	A	313	GLU	-1	-0.863	-0.910	36.871	8.119	8.119	0.000	0.000	0.000	0.000
294	A	314	GLN	0	-0.003	-0.007	38.533	0.215	0.215	0.000	0.000	0.000	0.000
295	A	315	MET	0	-0.013	0.007	32.747	0.070	0.070	0.000	0.000	0.000	0.000
296	A	316	ASN	0	-0.036	-0.038	32.535	0.446	0.446	0.000	0.000	0.000	0.000
297	A	317	GLN	0	-0.020	-0.011	35.012	0.023	0.023	0.000	0.000	0.000	0.000
298	A	318	HIS	0	0.027	0.033	37.647	0.070	0.070	0.000	0.000	0.000	0.000
299	A	319	MET	0	-0.059	-0.029	32.158	0.196	0.196	0.000	0.000	0.000	0.000
300	A	320	ASP	-1	-0.762	-0.866	32.122	9.712	9.712	0.000	0.000	0.000	0.000
301	A	321	ALA	0	-0.048	-0.011	33.493	0.068	0.068	0.000	0.000	0.000	0.000
302	A	322	SER	0	-0.070	-0.055	34.720	-0.266	-0.266	0.000	0.000	0.000	0.000
303	A	323	PRO	0	0.043	0.016	31.041	0.205	0.205	0.000	0.000	0.000	0.000
304	A	324	HIS	0	-0.015	-0.007	31.006	0.419	0.419	0.000	0.000	0.000	0.000
305	A	325	ILE	0	-0.053	-0.020	33.517	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	326	ASN	0	-0.006	-0.028	25.874	0.126	0.126	0.000	0.000	0.000	0.000
307	A	327	TYR	0	-0.005	-0.033	28.885	0.264	0.264	0.000	0.000	0.000	0.000
308	A	328	GLY	0	0.039	0.027	26.646	0.075	0.075	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.027	0.020	24.411	0.507	0.507	0.000	0.000	0.000	0.000
310	A	330	PRO	0	-0.024	-0.010	19.390	0.056	0.056	0.000	0.000	0.000	0.000
311	A	331	MET	0	-0.027	0.004	21.070	0.548	0.548	0.000	0.000	0.000	0.000
312	A	332	PRO	0	0.004	-0.003	21.830	-0.121	-0.121	0.000	0.000	0.000	0.000
313	A	333	MET	0	0.018	0.006	24.485	-0.412	-0.412	0.000	0.000	0.000	0.000
314	A	334	VAL	0	-0.016	0.008	27.382	-0.356	-0.356	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.043	-0.014	25.424	0.590	0.590	0.000	0.000	0.000	0.000
316	A	336	ARG	1	0.837	0.907	28.572	-9.460	-9.460	0.000	0.000	0.000	0.000
317	A	337	ARG	1	0.773	0.881	28.254	-9.736	-9.736	0.000	0.000	0.000	0.000
318	A	338	SER	0	0.023	-0.020	30.418	-0.388	-0.388	0.000	0.000	0.000	0.000
319	A	339	PHE	0	0.019	0.002	31.815	0.273	0.273	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.094	0.059	33.021	-0.211	-0.211	0.000	0.000	0.000	0.000
321	A	341	LEU	0	-0.043	-0.020	33.932	-0.083	-0.083	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.043	-0.009	31.881	0.058	0.058	0.000	0.000	0.000	0.000
323	A	343	GLY	0	-0.050	-0.021	29.737	0.190	0.190	0.000	0.000	0.000	0.000
324	A	344	ILE	0	0.011	0.017	28.404	-0.241	-0.241	0.000	0.000	0.000	0.000
325	A	345	ILE	0	-0.012	-0.002	27.887	0.404	0.404	0.000	0.000	0.000	0.000
326	A	346	ALA	0	0.023	0.017	24.713	-0.194	-0.194	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.023	-0.021	26.680	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.855	-0.933	25.768	10.443	10.443	0.000	0.000	0.000	0.000
329	A	349	ASP	-1	-0.784	-0.876	21.079	12.931	12.931	0.000	0.000	0.000	0.000
330	A	350	LEU	0	-0.023	-0.017	20.012	0.032	0.032	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.812	-0.894	15.719	17.780	17.780	0.000	0.000	0.000	0.000
332	A	352	GLY	0	0.023	0.022	17.218	0.649	0.649	0.000	0.000	0.000	0.000
333	A	353	GLU	-1	-0.827	-0.934	15.395	15.092	15.092	0.000	0.000	0.000	0.000
334	A	354	ASN	0	-0.086	-0.031	12.856	1.527	1.527	0.000	0.000	0.000	0.000
335	A	355	TRP	0	-0.044	-0.044	12.918	1.022	1.022	0.000	0.000	0.000	0.000
336	A	356	ARG	1	0.807	0.871	15.396	-14.480	-14.480	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.759	0.875	15.681	-16.490	-16.490	0.000	0.000	0.000	0.000
338	A	358	LYS	1	0.848	0.916	21.157	-10.610	-10.610	0.000	0.000	0.000	0.000
339	A	359	GLY	0	0.001	-0.005	24.948	0.021	0.021	0.000	0.000	0.000	0.000
340	A	360	SER	0	-0.068	-0.027	21.626	-0.182	-0.182	0.000	0.000	0.000	0.000
341	A	361	MET	0	0.002	0.018	23.871	-0.482	-0.482	0.000	0.000	0.000	0.000
342	A	362	THR	0	-0.057	-0.059	23.721	0.541	0.541	0.000	0.000	0.000	0.000
343	A	363	PHE	0	0.025	0.004	25.484	-0.566	-0.566	0.000	0.000	0.000	0.000
344	A	364	GLY	0	0.062	0.027	25.642	0.528	0.528	0.000	0.000	0.000	0.000
345	A	365	GLY	0	-0.048	-0.027	27.185	-0.471	-0.471	0.000	0.000	0.000	0.000
346	A	366	GLY	0	-0.016	-0.004	28.220	0.257	0.257	0.000	0.000	0.000	0.000
347	A	367	PRO	0	0.036	0.035	28.631	0.125	0.125	0.000	0.000	0.000	0.000
348	A	368	ASN	0	-0.033	-0.065	23.904	0.500	0.500	0.000	0.000	0.000	0.000
349	A	369	ILE	0	-0.046	0.010	23.562	0.556	0.556	0.000	0.000	0.000	0.000
350	A	370	ILE	0	-0.003	-0.009	20.505	-0.346	-0.346	0.000	0.000	0.000	0.000
351	A	371	TRP	0	0.030	0.019	21.588	0.627	0.627	0.000	0.000	0.000	0.000
352	A	372	GLN	0	-0.009	-0.002	17.762	-0.930	-0.930	0.000	0.000	0.000	0.000
353	A	373	ILE	0	-0.001	0.001	21.082	0.429	0.429	0.000	0.000	0.000	0.000
354	A	374	ASP	-1	-0.705	-0.841	19.228	13.863	13.863	0.000	0.000	0.000	0.000
355	A	375	PRO	0	0.033	0.004	20.922	0.447	0.447	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.823	0.919	21.355	-12.896	-12.896	0.000	0.000	0.000	0.000
357	A	377	ALA	0	-0.002	-0.007	16.764	0.219	0.219	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.021	0.025	17.729	0.566	0.566	0.000	0.000	0.000	0.000
359	A	379	LEU	0	-0.033	-0.027	14.067	0.456	0.456	0.000	0.000	0.000	0.000
360	A	380	CYS	0	-0.008	0.001	17.775	-0.912	-0.912	0.000	0.000	0.000	0.000
361	A	381	THR	0	-0.026	-0.018	14.773	0.786	0.786	0.000	0.000	0.000	0.000
362	A	382	LEU	0	-0.036	-0.012	17.683	-0.874	-0.874	0.000	0.000	0.000	0.000
363	A	383	VAL	0	0.002	0.006	16.886	0.950	0.950	0.000	0.000	0.000	0.000
364	A	384	PHE	0	-0.012	-0.017	19.436	-0.784	-0.784	0.000	0.000	0.000	0.000
365	A	385	PHE	0	0.055	0.027	19.018	0.502	0.502	0.000	0.000	0.000	0.000
366	A	386	GLN	0	0.023	-0.020	23.921	-0.756	-0.756	0.000	0.000	0.000	0.000
367	A	387	LEU	0	0.008	0.009	24.760	-0.191	-0.191	0.000	0.000	0.000	0.000
368	A	388	GLU	-1	-0.759	-0.845	27.677	9.680	9.680	0.000	0.000	0.000	0.000
369	A	389	PRO	0	0.004	-0.004	29.668	0.060	0.060	0.000	0.000	0.000	0.000
370	A	390	TRP	0	-0.030	-0.016	25.863	0.524	0.524	0.000	0.000	0.000	0.000
371	A	391	SER	0	0.005	0.005	25.874	-0.045	-0.045	0.000	0.000	0.000	0.000
372	A	392	ASP	-1	-0.719	-0.824	24.100	12.265	12.265	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.014	-0.016	23.429	0.517	0.517	0.000	0.000	0.000	0.000
374	A	394	VAL	0	0.034	0.034	19.701	0.628	0.628	0.000	0.000	0.000	0.000
375	A	395	CYS	0	-0.019	-0.015	19.241	0.801	0.801	0.000	0.000	0.000	0.000
376	A	396	ARG	1	0.838	0.905	19.489	-12.296	-12.296	0.000	0.000	0.000	0.000
377	A	397	ASP	-1	-0.778	-0.874	17.708	14.891	14.891	0.000	0.000	0.000	0.000
378	A	398	LEU	0	-0.007	0.016	14.578	1.275	1.275	0.000	0.000	0.000	0.000
379	A	399	THR	0	-0.006	-0.017	14.537	1.173	1.173	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.862	0.928	15.319	-14.456	-14.456	0.000	0.000	0.000	0.000
381	A	401	THR	0	-0.036	-0.023	10.211	1.011	1.011	0.000	0.000	0.000	0.000
382	A	402	PHE	0	0.014	-0.026	10.800	1.939	1.939	0.000	0.000	0.000	0.000
383	A	403	GLU	-1	-0.765	-0.826	10.874	16.992	16.992	0.000	0.000	0.000	0.000
384	A	404	LYS	1	0.881	0.934	11.178	-18.271	-18.271	0.000	0.000	0.000	0.000
385	A	405	ALA	0	-0.006	0.008	6.750	1.474	1.474	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.030	-0.014	6.954	2.224	2.224	0.000	0.000	0.000	0.000
387	A	407	TYR	0	-0.027	-0.040	9.269	0.242	0.242	0.000	0.000	0.000	0.000
388	A	408	ALA	0	0.025	0.023	6.771	-0.264	-0.264	0.000	0.000	0.000	0.000
389	A	409	GLN	0	-0.009	-0.018	2.745	4.243	5.385	0.399	-0.752	-0.790	-0.009
390	A	410	TYR	0	-0.049	-0.049	6.528	-0.554	-0.554	0.000	0.000	0.000	0.000
391	A	411	GLN	0	0.015	-0.001	10.234	-2.645	-2.645	0.000	0.000	0.000	0.000
392	A	412	GLN	0	-0.010	0.018	6.313	1.143	1.143	0.000	0.000	0.000	0.000
393	A	413	GLY	0	-0.040	-0.014	8.705	-2.869	-2.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)