FMO DATABASE

FMODB ID: 17VLZ

Calculation Name: 3H5L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H5L

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQF6

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	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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6560738.233908
FMO2-HF: Nuclear repulsion	6411181.348058
FMO2-HF: Total energy	-149556.88585
FMO2-MP2: Total energy	-149994.127519

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:41:ASP)

Summations of interaction energy for fragment #1(A:41: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.
169.705	170.301	13.963	-7.391	-7.168	0.068

Interaction energy analysis for fragmet #1(A:41: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 : -0.965

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	43	VAL	0	-0.011	0.010	3.077	13.155	15.353	0.650	-1.129	-1.720	0.001
4	A	44	VAL	0	0.027	0.022	5.425	-7.128	-7.011	-0.001	-0.005	-0.110	0.000
5	A	45	ILE	0	-0.002	-0.002	7.566	-1.774	-1.774	0.000	0.000	0.000	0.000
6	A	46	GLY	0	0.032	0.009	11.007	-0.654	-0.654	0.000	0.000	0.000	0.000
7	A	47	CYS	0	-0.070	-0.040	13.853	-1.223	-1.223	0.000	0.000	0.000	0.000
8	A	48	PRO	0	-0.006	0.003	17.473	-0.405	-0.405	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.062	0.019	20.406	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	50	PRO	0	-0.005	0.018	23.369	0.075	0.075	0.000	0.000	0.000	0.000
11	A	51	LEU	0	0.011	0.006	22.117	-0.291	-0.291	0.000	0.000	0.000	0.000
12	A	52	THR	0	-0.077	-0.064	26.770	-0.541	-0.541	0.000	0.000	0.000	0.000
13	A	53	GLY	0	0.017	0.015	29.897	0.062	0.062	0.000	0.000	0.000	0.000
14	A	54	ILE	0	-0.016	-0.029	33.091	0.009	0.009	0.000	0.000	0.000	0.000
15	A	55	VAL	0	0.039	0.024	30.588	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	56	ALA	0	-0.004	0.009	29.812	0.294	0.294	0.000	0.000	0.000	0.000
17	A	57	ALA	0	-0.021	-0.013	29.532	0.333	0.333	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.744	-0.827	29.309	10.468	10.468	0.000	0.000	0.000	0.000
19	A	59	GLY	0	0.024	0.015	26.079	0.416	0.416	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.034	-0.025	24.969	0.622	0.622	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.743	-0.842	25.563	11.421	11.421	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.006	0.012	22.991	0.423	0.423	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.016	0.007	20.163	0.189	0.189	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.881	0.949	20.957	-10.749	-10.749	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.052	0.040	22.461	0.291	0.291	0.000	0.000	0.000	0.000
26	A	66	ILE	0	0.011	-0.003	15.978	0.354	0.354	0.000	0.000	0.000	0.000
27	A	67	GLN	0	0.002	-0.011	17.669	0.371	0.371	0.000	0.000	0.000	0.000
28	A	68	MET	0	-0.041	0.011	18.322	0.286	0.286	0.000	0.000	0.000	0.000
29	A	69	ALA	0	0.015	0.012	18.373	0.164	0.164	0.000	0.000	0.000	0.000
30	A	70	ALA	0	0.007	0.000	14.004	0.577	0.577	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.833	-0.887	14.669	18.142	18.142	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.841	-0.894	16.731	14.345	14.345	0.000	0.000	0.000	0.000
33	A	73	ILE	0	0.007	0.004	12.586	0.133	0.133	0.000	0.000	0.000	0.000
34	A	74	ASN	0	0.018	0.000	10.978	2.169	2.169	0.000	0.000	0.000	0.000
35	A	75	ALA	0	-0.068	-0.012	12.969	0.389	0.389	0.000	0.000	0.000	0.000
36	A	76	VAL	0	-0.075	-0.034	14.707	-0.883	-0.883	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.021	-0.009	11.017	0.037	0.037	0.000	0.000	0.000	0.000
38	A	78	GLY	0	0.012	0.015	9.004	2.615	2.615	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.021	-0.018	8.331	-2.283	-2.283	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.060	-0.029	7.224	2.491	2.491	0.000	0.000	0.000	0.000
41	A	81	GLY	0	-0.024	-0.008	6.930	1.392	1.392	0.000	0.000	0.000	0.000
42	A	82	ARG	1	0.813	0.908	1.763	-88.550	-90.445	13.315	-6.233	-5.188	0.067
43	A	83	PRO	0	0.009	0.013	4.722	-3.375	-3.199	-0.001	-0.024	-0.150	0.000
44	A	84	ILE	0	0.008	-0.005	6.704	4.631	4.631	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.918	-0.961	7.212	38.689	38.689	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.036	-0.018	9.962	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.009	0.011	11.456	-1.065	-1.065	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.060	0.018	13.983	-0.609	-0.609	0.000	0.000	0.000	0.000
49	A	89	ALA	0	-0.026	-0.009	17.690	0.040	0.040	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.728	-0.845	20.037	11.976	11.976	0.000	0.000	0.000	0.000
51	A	91	THR	0	0.008	-0.022	23.488	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	92	GLN	0	-0.025	-0.005	25.743	-0.805	-0.805	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.028	-0.026	28.765	-0.506	-0.506	0.000	0.000	0.000	0.000
54	A	94	LYS	1	0.834	0.917	29.712	-10.867	-10.867	0.000	0.000	0.000	0.000
55	A	95	GLY	0	0.062	0.030	29.903	0.181	0.181	0.000	0.000	0.000	0.000
56	A	96	VAL	0	0.029	0.006	28.421	0.356	0.356	0.000	0.000	0.000	0.000
57	A	97	ASP	-1	-0.891	-0.935	27.503	10.745	10.745	0.000	0.000	0.000	0.000
58	A	98	VAL	0	-0.020	-0.013	26.490	0.399	0.399	0.000	0.000	0.000	0.000
59	A	99	VAL	0	0.011	0.010	23.940	0.682	0.682	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.024	0.015	22.872	0.742	0.742	0.000	0.000	0.000	0.000
61	A	101	GLN	0	-0.013	0.003	22.020	0.493	0.493	0.000	0.000	0.000	0.000
62	A	102	SER	0	-0.064	-0.046	21.155	0.716	0.716	0.000	0.000	0.000	0.000
63	A	103	ALA	0	0.019	0.000	18.460	1.001	1.001	0.000	0.000	0.000	0.000
64	A	104	GLN	0	0.050	0.015	17.123	0.847	0.847	0.000	0.000	0.000	0.000
65	A	105	ARG	1	0.738	0.874	15.608	-17.958	-17.958	0.000	0.000	0.000	0.000
66	A	106	LEU	0	-0.051	-0.030	14.415	1.219	1.219	0.000	0.000	0.000	0.000
67	A	107	ILE	0	0.029	0.021	12.550	2.223	2.223	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.906	-0.952	12.340	21.088	21.088	0.000	0.000	0.000	0.000
69	A	109	ARG	1	0.751	0.856	13.619	-19.301	-19.301	0.000	0.000	0.000	0.000
70	A	110	ASP	-1	-0.795	-0.892	10.988	22.817	22.817	0.000	0.000	0.000	0.000
71	A	111	ASN	0	-0.018	0.005	7.594	2.971	2.971	0.000	0.000	0.000	0.000
72	A	112	ALA	0	-0.011	-0.004	7.784	4.217	4.217	0.000	0.000	0.000	0.000
73	A	113	SER	0	0.015	-0.020	6.825	1.031	1.031	0.000	0.000	0.000	0.000
74	A	114	ALA	0	-0.036	-0.021	9.048	-2.419	-2.419	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.048	-0.011	12.311	0.476	0.476	0.000	0.000	0.000	0.000
76	A	116	ILE	0	0.022	0.007	14.899	-0.802	-0.802	0.000	0.000	0.000	0.000
77	A	117	ALA	0	0.028	0.016	17.615	0.031	0.031	0.000	0.000	0.000	0.000
78	A	118	GLY	0	0.049	0.045	21.141	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	119	TYR	0	-0.033	-0.035	24.409	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	120	ASN	0	0.005	-0.004	23.307	0.149	0.149	0.000	0.000	0.000	0.000
81	A	121	LEU	0	-0.014	0.009	27.519	-0.239	-0.239	0.000	0.000	0.000	0.000
82	A	122	GLU	-1	-0.798	-0.910	26.002	11.881	11.881	0.000	0.000	0.000	0.000
83	A	123	ASN	0	-0.068	-0.063	30.390	0.048	0.048	0.000	0.000	0.000	0.000
84	A	124	GLY	0	0.021	0.004	28.788	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	125	THR	0	0.038	0.022	27.186	0.128	0.128	0.000	0.000	0.000	0.000
86	A	126	ALA	0	-0.063	-0.028	25.682	0.131	0.131	0.000	0.000	0.000	0.000
87	A	127	LEU	0	0.006	-0.009	20.348	0.406	0.406	0.000	0.000	0.000	0.000
88	A	128	HIS	0	0.012	0.025	21.291	0.789	0.789	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.726	-0.841	22.048	12.581	12.581	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.028	-0.006	18.351	0.383	0.383	0.000	0.000	0.000	0.000
91	A	131	ALA	0	-0.001	-0.009	17.214	0.839	0.839	0.000	0.000	0.000	0.000
92	A	132	ALA	0	-0.020	-0.005	17.391	0.831	0.831	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.866	-0.917	19.191	14.193	14.193	0.000	0.000	0.000	0.000
94	A	134	ALA	0	-0.023	-0.009	14.582	0.343	0.343	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.035	0.032	14.154	1.774	1.774	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.060	-0.029	11.456	1.658	1.658	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.031	-0.009	13.407	-1.595	-1.595	0.000	0.000	0.000	0.000
98	A	138	ALA	0	-0.012	-0.005	15.048	0.866	0.866	0.000	0.000	0.000	0.000
99	A	139	MET	0	-0.058	-0.015	17.590	-0.422	-0.422	0.000	0.000	0.000	0.000
100	A	140	HIS	0	-0.038	-0.035	19.784	0.248	0.248	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.012	0.007	22.926	-0.160	-0.160	0.000	0.000	0.000	0.000
102	A	142	ASN	0	0.002	-0.017	26.167	-0.320	-0.320	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.073	-0.038	28.394	-0.452	-0.452	0.000	0.000	0.000	0.000
104	A	144	VAL	0	-0.041	-0.035	29.817	-0.423	-0.423	0.000	0.000	0.000	0.000
105	A	145	ALA	0	0.043	-0.001	31.586	0.240	0.240	0.000	0.000	0.000	0.000
106	A	146	VAL	0	-0.028	-0.023	31.455	0.014	0.014	0.000	0.000	0.000	0.000
107	A	147	HIS	0	0.031	0.037	24.810	0.293	0.293	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.786	-0.893	29.214	10.432	10.432	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.866	-0.926	31.152	8.957	8.957	0.000	0.000	0.000	0.000
110	A	150	MET	0	-0.028	0.017	27.361	-0.221	-0.221	0.000	0.000	0.000	0.000
111	A	151	VAL	0	0.006	0.013	25.729	0.100	0.100	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.799	0.875	28.270	-9.187	-9.187	0.000	0.000	0.000	0.000
113	A	153	SER	0	-0.133	-0.070	30.660	-0.239	-0.239	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.897	-0.966	28.558	11.043	11.043	0.000	0.000	0.000	0.000
115	A	155	PRO	0	-0.001	0.014	27.268	0.456	0.456	0.000	0.000	0.000	0.000
116	A	156	ASP	-1	-0.959	-0.975	25.572	11.591	11.591	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.752	0.861	24.028	-11.954	-11.954	0.000	0.000	0.000	0.000
118	A	158	TYR	0	-0.098	-0.078	22.597	0.704	0.704	0.000	0.000	0.000	0.000
119	A	159	TRP	0	0.012	0.010	15.447	0.163	0.163	0.000	0.000	0.000	0.000
120	A	160	GLY	0	0.072	0.028	18.471	0.281	0.281	0.000	0.000	0.000	0.000
121	A	161	THR	0	-0.028	-0.015	18.502	0.772	0.772	0.000	0.000	0.000	0.000
122	A	162	PHE	0	-0.024	-0.016	19.381	-0.725	-0.725	0.000	0.000	0.000	0.000
123	A	163	GLN	0	0.001	0.017	22.516	0.354	0.354	0.000	0.000	0.000	0.000
124	A	164	TYR	0	-0.051	-0.065	21.830	-0.326	-0.326	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.795	-0.890	24.997	10.868	10.868	0.000	0.000	0.000	0.000
126	A	166	PRO	0	-0.007	-0.010	28.615	0.065	0.065	0.000	0.000	0.000	0.000
127	A	167	PRO	0	0.037	0.034	31.651	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.737	-0.865	33.108	8.787	8.787	0.000	0.000	0.000	0.000
129	A	169	THR	0	0.004	-0.014	35.927	-0.250	-0.250	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.003	-0.003	35.351	-0.307	-0.307	0.000	0.000	0.000	0.000
131	A	171	TYR	0	0.010	0.017	34.563	-0.201	-0.201	0.000	0.000	0.000	0.000
132	A	172	GLY	0	-0.015	-0.016	39.680	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.017	0.000	41.674	-0.165	-0.165	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.038	0.001	40.780	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	175	PHE	0	-0.024	-0.006	41.741	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	176	LEU	0	-0.037	-0.006	44.481	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.848	0.911	43.069	-7.250	-7.250	0.000	0.000	0.000	0.000
138	A	178	PHE	0	0.008	-0.005	44.117	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	179	LEU	0	-0.009	0.000	45.863	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.891	0.920	48.858	-6.374	-6.374	0.000	0.000	0.000	0.000
141	A	181	ASP	-1	-0.807	-0.874	45.821	6.872	6.872	0.000	0.000	0.000	0.000
142	A	182	ILE	0	-0.027	-0.003	48.470	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	183	GLU	-1	-0.787	-0.841	50.959	5.751	5.751	0.000	0.000	0.000	0.000
144	A	184	ASP	-1	-0.893	-0.915	51.853	6.053	6.053	0.000	0.000	0.000	0.000
145	A	185	ASN	0	-0.147	-0.093	49.387	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	186	GLY	0	-0.028	-0.004	53.400	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.831	-0.898	50.454	6.427	6.427	0.000	0.000	0.000	0.000
148	A	188	PHE	0	0.004	-0.008	53.790	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	189	SER	0	-0.014	-0.003	55.682	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.780	0.866	55.418	-5.766	-5.766	0.000	0.000	0.000	0.000
151	A	191	PRO	0	-0.011	-0.004	58.869	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.044	-0.039	60.521	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	193	ASN	0	0.067	0.037	58.947	0.115	0.115	0.000	0.000	0.000	0.000
154	A	194	LYS	1	0.812	0.908	58.398	-5.085	-5.085	0.000	0.000	0.000	0.000
155	A	195	ILE	0	0.003	0.002	50.643	0.038	0.038	0.000	0.000	0.000	0.000
156	A	196	ALA	0	-0.009	0.000	54.607	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	197	ILE	0	-0.002	-0.003	48.763	0.102	0.102	0.000	0.000	0.000	0.000
158	A	198	ILE	0	0.010	0.008	50.244	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.018	-0.001	46.151	0.206	0.206	0.000	0.000	0.000	0.000
160	A	200	GLY	0	0.057	0.029	45.826	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	201	PRO	0	-0.004	-0.014	45.210	0.025	0.025	0.000	0.000	0.000	0.000
162	A	202	GLY	0	-0.008	0.006	41.623	0.040	0.040	0.000	0.000	0.000	0.000
163	A	203	ILE	0	0.058	0.022	36.508	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	204	TYR	0	0.096	0.058	35.626	-0.190	-0.190	0.000	0.000	0.000	0.000
165	A	205	SER	0	-0.005	-0.025	38.842	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	206	VAL	0	0.000	0.010	42.321	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	207	ASN	0	-0.029	-0.031	37.950	-0.330	-0.330	0.000	0.000	0.000	0.000
168	A	208	ILE	0	-0.023	0.002	38.729	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	209	ALA	0	-0.006	-0.007	42.220	-0.137	-0.137	0.000	0.000	0.000	0.000
170	A	210	ASN	0	0.023	-0.003	44.863	-0.322	-0.322	0.000	0.000	0.000	0.000
171	A	211	ALA	0	0.043	0.043	42.412	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	212	ILE	0	-0.034	0.006	44.545	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.833	0.907	47.153	-6.535	-6.535	0.000	0.000	0.000	0.000
174	A	214	ASP	-1	-0.935	-0.976	47.118	6.609	6.609	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.008	0.008	47.850	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	216	ALA	0	0.004	-0.003	48.764	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	217	GLY	0	0.039	0.016	51.688	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	218	GLU	-1	-0.936	-0.955	48.394	6.554	6.554	0.000	0.000	0.000	0.000
179	A	219	TYR	0	-0.065	-0.037	47.298	0.005	0.005	0.000	0.000	0.000	0.000
180	A	220	GLY	0	-0.044	-0.018	53.078	-0.071	-0.071	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.091	-0.081	53.491	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	222	ASP	-1	-0.925	-0.959	55.815	5.460	5.460	0.000	0.000	0.000	0.000
183	A	223	VAL	0	-0.026	-0.032	53.051	0.021	0.021	0.000	0.000	0.000	0.000
184	A	224	SER	0	-0.029	-0.005	56.050	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	225	LEU	0	-0.011	-0.008	55.883	-0.084	-0.084	0.000	0.000	0.000	0.000
186	A	226	PHE	0	0.011	0.004	48.369	0.096	0.096	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.780	-0.854	52.849	5.654	5.654	0.000	0.000	0.000	0.000
188	A	228	THR	0	-0.026	-0.016	48.946	0.123	0.123	0.000	0.000	0.000	0.000
189	A	229	VAL	0	-0.029	-0.004	49.799	-0.128	-0.128	0.000	0.000	0.000	0.000
190	A	230	ALA	0	-0.016	-0.016	49.661	0.142	0.142	0.000	0.000	0.000	0.000
191	A	231	ILE	0	-0.018	0.010	43.864	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	232	PRO	0	0.006	-0.024	46.719	0.065	0.065	0.000	0.000	0.000	0.000
193	A	233	VAL	0	-0.017	-0.005	48.245	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.027	-0.013	51.396	0.032	0.032	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.870	-0.950	54.287	5.446	5.446	0.000	0.000	0.000	0.000
196	A	236	TRP	0	0.008	0.009	49.493	0.036	0.036	0.000	0.000	0.000	0.000
197	A	237	GLY	0	0.023	0.023	56.368	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.030	-0.024	58.549	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	239	THR	0	-0.001	-0.023	54.733	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	240	LEU	0	0.007	0.010	57.234	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	241	ALA	0	-0.029	-0.010	59.631	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	242	LYS	1	0.780	0.876	58.397	-5.630	-5.630	0.000	0.000	0.000	0.000
203	A	243	LEU	0	0.019	0.005	55.993	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	244	ARG	1	0.845	0.918	60.413	-5.294	-5.294	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.064	-0.023	63.664	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.844	-0.899	62.729	5.067	5.067	0.000	0.000	0.000	0.000
207	A	247	PRO	0	0.004	0.007	61.680	0.095	0.095	0.000	0.000	0.000	0.000
208	A	248	PRO	0	-0.017	0.016	57.245	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	249	ALA	0	0.012	0.031	57.454	0.000	0.000	0.000	0.000	0.000	0.000
210	A	250	VAL	0	0.002	0.002	51.550	0.059	0.059	0.000	0.000	0.000	0.000
211	A	251	ILE	0	-0.001	0.003	52.207	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.008	0.007	46.852	0.101	0.101	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.008	0.001	47.557	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	254	THR	0	0.012	-0.023	43.605	0.110	0.110	0.000	0.000	0.000	0.000
215	A	255	HIS	0	-0.078	-0.036	43.259	0.298	0.298	0.000	0.000	0.000	0.000
216	A	256	PHE	0	0.070	0.024	38.490	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	257	TYR	0	-0.041	-0.004	41.029	0.160	0.160	0.000	0.000	0.000	0.000
218	A	258	PRO	0	0.066	0.038	41.374	-0.181	-0.181	0.000	0.000	0.000	0.000
219	A	259	GLN	0	0.032	0.005	42.676	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	260	ASP	-1	-0.762	-0.875	46.776	6.745	6.745	0.000	0.000	0.000	0.000
221	A	261	GLN	0	0.007	-0.017	43.975	-0.133	-0.133	0.000	0.000	0.000	0.000
222	A	262	ALA	0	0.019	0.016	48.378	-0.128	-0.128	0.000	0.000	0.000	0.000
223	A	263	LEU	0	-0.043	-0.010	50.118	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	264	PHE	0	0.000	-0.009	51.448	-0.162	-0.162	0.000	0.000	0.000	0.000
225	A	265	MET	0	0.037	0.021	51.282	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.018	-0.013	53.812	-0.149	-0.149	0.000	0.000	0.000	0.000
227	A	267	GLN	0	-0.024	-0.019	56.195	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	268	PHE	0	0.013	0.003	56.274	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	269	MET	0	0.016	-0.002	56.772	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	270	THR	0	-0.120	-0.052	59.455	-0.104	-0.104	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.948	-0.991	61.983	4.899	4.899	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.027	0.031	59.614	0.032	0.032	0.000	0.000	0.000	0.000
233	A	273	THR	0	0.028	-0.006	58.948	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	274	ASN	0	0.004	-0.008	59.790	0.130	0.130	0.000	0.000	0.000	0.000
235	A	275	SER	0	0.001	-0.015	56.466	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	276	LEU	0	0.058	0.038	50.074	0.033	0.033	0.000	0.000	0.000	0.000
237	A	277	VAL	0	-0.017	-0.006	50.365	0.009	0.009	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.018	-0.009	41.661	0.094	0.094	0.000	0.000	0.000	0.000
239	A	279	LEU	0	-0.024	-0.016	46.133	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	280	GLN	0	0.042	0.022	38.678	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	281	TYR	0	0.050	0.030	35.030	-0.143	-0.143	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.062	0.044	39.967	0.080	0.080	0.000	0.000	0.000	0.000
243	A	283	ALA	0	-0.009	-0.027	41.955	0.005	0.005	0.000	0.000	0.000	0.000
244	A	284	SER	0	-0.070	-0.041	38.696	0.012	0.012	0.000	0.000	0.000	0.000
245	A	285	LEU	0	-0.014	0.001	37.107	0.119	0.119	0.000	0.000	0.000	0.000
246	A	286	ALA	0	0.034	0.003	40.741	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.042	0.027	42.280	-0.179	-0.179	0.000	0.000	0.000	0.000
248	A	288	PHE	0	-0.029	-0.001	43.964	-0.218	-0.218	0.000	0.000	0.000	0.000
249	A	289	ARG	1	0.934	0.959	42.366	-7.578	-7.578	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.938	-0.962	45.416	7.005	7.005	0.000	0.000	0.000	0.000
251	A	291	ILE	0	-0.087	-0.047	47.339	-0.169	-0.169	0.000	0.000	0.000	0.000
252	A	292	ALA	0	0.008	0.008	49.929	-0.156	-0.156	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.044	0.031	51.207	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	294	ASP	-1	-0.824	-0.910	52.359	5.988	5.988	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.034	-0.018	54.535	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	296	SER	0	-0.054	-0.029	49.154	0.061	0.061	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.010	0.002	50.519	0.101	0.101	0.000	0.000	0.000	0.000
258	A	298	GLY	0	-0.002	-0.007	51.285	-0.133	-0.133	0.000	0.000	0.000	0.000
259	A	299	VAL	0	-0.011	0.007	47.239	0.015	0.015	0.000	0.000	0.000	0.000
260	A	300	THR	0	-0.033	-0.025	46.386	0.109	0.109	0.000	0.000	0.000	0.000
261	A	301	TYR	0	0.001	-0.001	40.063	-0.079	-0.079	0.000	0.000	0.000	0.000
262	A	302	ALA	0	0.028	0.001	40.037	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	303	THR	0	-0.024	-0.002	33.629	0.093	0.093	0.000	0.000	0.000	0.000
264	A	304	VAL	0	0.002	0.000	32.427	-0.117	-0.117	0.000	0.000	0.000	0.000
265	A	305	LEU	0	0.035	0.011	26.778	0.224	0.224	0.000	0.000	0.000	0.000
266	A	306	GLY	0	-0.003	-0.005	31.535	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	307	THR	0	-0.028	-0.016	30.702	0.131	0.131	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.005	0.022	32.225	-0.381	-0.381	0.000	0.000	0.000	0.000
269	A	309	GLN	0	0.056	0.015	34.484	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.812	-0.895	33.616	9.242	9.242	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.901	-0.958	33.364	9.169	9.169	0.000	0.000	0.000	0.000
272	A	312	MET	0	-0.037	-0.016	27.599	0.092	0.092	0.000	0.000	0.000	0.000
273	A	313	GLY	0	0.003	0.001	30.127	0.343	0.343	0.000	0.000	0.000	0.000
274	A	314	ASP	-1	-0.871	-0.953	31.891	8.894	8.894	0.000	0.000	0.000	0.000
275	A	315	ALA	0	-0.065	-0.030	29.717	0.070	0.070	0.000	0.000	0.000	0.000
276	A	316	PHE	0	0.006	0.007	25.095	0.092	0.092	0.000	0.000	0.000	0.000
277	A	317	ALA	0	0.030	0.007	28.800	0.177	0.177	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.941	0.967	31.622	-9.295	-9.295	0.000	0.000	0.000	0.000
279	A	319	ALA	0	0.003	-0.002	26.803	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	320	TYR	0	-0.006	-0.039	25.527	0.398	0.398	0.000	0.000	0.000	0.000
281	A	321	LYS	1	0.796	0.886	28.368	-9.325	-9.325	0.000	0.000	0.000	0.000
282	A	322	GLU	-1	-1.006	-0.991	28.183	10.996	10.996	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.817	0.900	20.698	-14.379	-14.379	0.000	0.000	0.000	0.000
284	A	324	TYR	0	-0.056	-0.059	22.837	0.198	0.198	0.000	0.000	0.000	0.000
285	A	325	GLY	0	0.007	0.015	29.383	-0.206	-0.206	0.000	0.000	0.000	0.000
286	A	326	ASP	-1	-0.858	-0.941	33.163	8.946	8.946	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.065	-0.029	35.995	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	328	SER	0	-0.075	-0.020	30.722	0.087	0.087	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.023	0.005	31.493	-0.300	-0.300	0.000	0.000	0.000	0.000
290	A	330	THR	0	0.042	0.010	29.840	0.310	0.310	0.000	0.000	0.000	0.000
291	A	331	ALA	0	0.018	0.016	29.795	0.302	0.302	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.002	-0.033	28.805	0.025	0.025	0.000	0.000	0.000	0.000
293	A	333	GLY	0	0.029	0.016	25.749	0.450	0.450	0.000	0.000	0.000	0.000
294	A	334	CYS	0	-0.055	-0.036	24.784	0.580	0.580	0.000	0.000	0.000	0.000
295	A	335	GLN	0	0.006	0.018	25.178	0.533	0.533	0.000	0.000	0.000	0.000
296	A	336	THR	0	0.005	-0.025	20.200	0.208	0.208	0.000	0.000	0.000	0.000
297	A	337	TYR	0	-0.077	-0.046	19.871	0.699	0.699	0.000	0.000	0.000	0.000
298	A	338	SER	0	-0.003	-0.028	20.468	0.507	0.507	0.000	0.000	0.000	0.000
299	A	339	ALA	0	-0.014	0.001	19.700	0.333	0.333	0.000	0.000	0.000	0.000
300	A	340	LEU	0	0.036	0.014	13.226	0.750	0.750	0.000	0.000	0.000	0.000
301	A	341	TYR	0	-0.023	-0.032	16.110	1.191	1.191	0.000	0.000	0.000	0.000
302	A	342	ALA	0	-0.022	0.005	17.850	0.438	0.438	0.000	0.000	0.000	0.000
303	A	343	TYR	0	0.040	0.003	10.368	1.059	1.059	0.000	0.000	0.000	0.000
304	A	344	SER	0	-0.037	-0.031	13.195	0.923	0.923	0.000	0.000	0.000	0.000
305	A	345	ILE	0	-0.012	0.000	13.796	0.576	0.576	0.000	0.000	0.000	0.000
306	A	346	ALA	0	0.000	-0.002	15.967	0.113	0.113	0.000	0.000	0.000	0.000
307	A	347	ALA	0	0.047	0.010	10.655	0.172	0.172	0.000	0.000	0.000	0.000
308	A	348	ALA	0	0.013	0.002	11.536	0.980	0.980	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.027	-0.016	12.565	-0.279	-0.279	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.038	-0.009	13.384	-0.956	-0.956	0.000	0.000	0.000	0.000
311	A	351	GLY	0	-0.030	0.001	11.536	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	352	GLY	0	-0.011	-0.007	8.289	2.236	2.236	0.000	0.000	0.000	0.000
313	A	353	PRO	0	-0.015	-0.009	6.548	-2.038	-2.038	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.060	0.038	6.959	3.452	3.452	0.000	0.000	0.000	0.000
315	A	355	ALA	0	-0.008	0.016	5.929	1.371	1.371	0.000	0.000	0.000	0.000
316	A	356	PRO	0	0.043	0.010	7.184	-3.838	-3.838	0.000	0.000	0.000	0.000
317	A	357	TYR	0	-0.049	-0.021	10.490	0.427	0.427	0.000	0.000	0.000	0.000
318	A	358	ASP	-1	-0.915	-0.942	9.905	26.371	26.371	0.000	0.000	0.000	0.000
319	A	359	ASP	-1	-0.782	-0.898	11.977	17.861	17.861	0.000	0.000	0.000	0.000
320	A	360	VAL	0	-0.071	-0.037	14.916	-0.771	-0.771	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.015	-0.006	9.711	-2.173	-2.173	0.000	0.000	0.000	0.000
322	A	362	ASN	0	0.011	-0.009	10.137	0.347	0.347	0.000	0.000	0.000	0.000
323	A	363	LYS	1	0.845	0.918	13.222	-17.110	-17.110	0.000	0.000	0.000	0.000
324	A	364	ALA	0	0.020	0.025	14.621	-0.901	-0.901	0.000	0.000	0.000	0.000
325	A	365	VAL	0	-0.012	-0.015	11.498	-0.742	-0.742	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.000	0.001	14.914	-0.848	-0.848	0.000	0.000	0.000	0.000
327	A	367	ASP	-1	-0.871	-0.918	17.893	13.947	13.947	0.000	0.000	0.000	0.000
328	A	368	ARG	1	0.812	0.909	17.012	-17.235	-17.235	0.000	0.000	0.000	0.000
329	A	369	LEU	0	-0.009	-0.004	17.750	-0.530	-0.530	0.000	0.000	0.000	0.000
330	A	370	ARG	1	0.778	0.871	19.885	-14.687	-14.687	0.000	0.000	0.000	0.000
331	A	371	SER	0	-0.095	-0.051	22.659	-0.609	-0.609	0.000	0.000	0.000	0.000
332	A	372	LEU	0	-0.031	0.010	19.922	-0.400	-0.400	0.000	0.000	0.000	0.000
333	A	373	ILE	0	-0.028	-0.027	23.427	-0.493	-0.493	0.000	0.000	0.000	0.000
334	A	374	PHE	0	0.010	0.003	22.658	0.071	0.071	0.000	0.000	0.000	0.000
335	A	375	ARG	1	0.836	0.920	24.869	-10.354	-10.354	0.000	0.000	0.000	0.000
336	A	376	GLY	0	0.080	0.040	25.674	0.266	0.266	0.000	0.000	0.000	0.000
337	A	377	PRO	0	0.009	-0.009	25.705	-0.515	-0.515	0.000	0.000	0.000	0.000
338	A	378	VAL	0	0.023	0.011	27.170	-0.395	-0.395	0.000	0.000	0.000	0.000
339	A	379	GLY	0	0.023	0.012	29.775	-0.367	-0.367	0.000	0.000	0.000	0.000
340	A	380	THR	0	-0.112	-0.086	28.682	0.488	0.488	0.000	0.000	0.000	0.000
341	A	381	MET	0	-0.029	0.013	23.188	0.016	0.016	0.000	0.000	0.000	0.000
342	A	382	ARG	1	0.912	0.944	26.031	-9.810	-9.810	0.000	0.000	0.000	0.000
343	A	383	PHE	0	0.043	0.017	22.527	-0.242	-0.242	0.000	0.000	0.000	0.000
344	A	384	HIS	1	0.810	0.915	27.202	-9.877	-9.877	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.010	-0.021	27.488	0.330	0.330	0.000	0.000	0.000	0.000
346	A	386	ASP	-1	-0.877	-0.952	27.919	10.039	10.039	0.000	0.000	0.000	0.000
347	A	387	THR	0	0.002	-0.015	29.695	0.119	0.119	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.037	0.031	23.289	0.416	0.416	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.022	0.008	25.649	0.546	0.546	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.027	-0.002	27.488	-0.157	-0.157	0.000	0.000	0.000	0.000
351	A	391	TRP	0	-0.051	-0.029	28.799	-0.564	-0.564	0.000	0.000	0.000	0.000
352	A	392	SER	0	-0.002	0.006	31.932	0.062	0.062	0.000	0.000	0.000	0.000
353	A	393	TYR	0	-0.091	-0.045	34.628	-0.235	-0.235	0.000	0.000	0.000	0.000
354	A	394	PRO	0	-0.001	-0.023	36.954	0.044	0.044	0.000	0.000	0.000	0.000
355	A	395	THR	0	0.000	-0.019	38.886	-0.188	-0.188	0.000	0.000	0.000	0.000
356	A	396	GLU	-1	-0.797	-0.870	34.647	9.118	9.118	0.000	0.000	0.000	0.000
357	A	397	THR	0	-0.022	-0.007	35.063	-0.097	-0.097	0.000	0.000	0.000	0.000
358	A	398	ASN	0	0.029	0.007	38.385	0.031	0.031	0.000	0.000	0.000	0.000
359	A	399	ASP	-1	-0.833	-0.893	36.891	8.557	8.557	0.000	0.000	0.000	0.000
360	A	400	PRO	0	0.014	0.006	35.772	0.252	0.252	0.000	0.000	0.000	0.000
361	A	401	SER	0	-0.077	-0.046	32.889	0.366	0.366	0.000	0.000	0.000	0.000
362	A	402	LEU	0	-0.004	-0.011	31.941	0.332	0.332	0.000	0.000	0.000	0.000
363	A	403	GLY	0	0.004	0.001	31.810	0.090	0.090	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.010	0.025	27.220	-0.083	-0.083	0.000	0.000	0.000	0.000
365	A	405	PRO	0	-0.051	-0.033	32.206	-0.261	-0.261	0.000	0.000	0.000	0.000
366	A	406	HIS	0	0.017	0.035	34.789	0.206	0.206	0.000	0.000	0.000	0.000
367	A	407	ILE	0	-0.026	-0.005	34.614	-0.272	-0.272	0.000	0.000	0.000	0.000
368	A	408	PHE	0	0.011	0.002	38.469	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	409	SER	0	0.017	-0.003	40.833	0.017	0.017	0.000	0.000	0.000	0.000
370	A	410	GLN	0	-0.023	-0.024	43.370	-0.066	-0.066	0.000	0.000	0.000	0.000
371	A	411	ILE	0	-0.008	0.000	45.962	0.036	0.036	0.000	0.000	0.000	0.000
372	A	412	PHE	0	-0.011	-0.012	45.917	-0.201	-0.201	0.000	0.000	0.000	0.000
373	A	413	ASP	-1	-0.827	-0.926	49.231	6.212	6.212	0.000	0.000	0.000	0.000
374	A	414	LYS	1	0.838	0.919	48.577	-5.889	-5.889	0.000	0.000	0.000	0.000
375	A	415	ALA	0	-0.059	-0.030	47.896	0.133	0.133	0.000	0.000	0.000	0.000
376	A	416	GLU	-1	-0.966	-0.980	45.106	7.305	7.305	0.000	0.000	0.000	0.000
377	A	417	ASP	-1	-0.898	-0.952	39.601	8.124	8.124	0.000	0.000	0.000	0.000
378	A	418	GLY	0	-0.022	-0.008	42.898	-0.183	-0.183	0.000	0.000	0.000	0.000
379	A	419	VAL	0	-0.056	-0.025	42.852	0.151	0.151	0.000	0.000	0.000	0.000
380	A	420	LEU	0	0.036	0.016	38.338	-0.040	-0.040	0.000	0.000	0.000	0.000
381	A	421	ILE	0	-0.011	-0.008	42.766	-0.126	-0.126	0.000	0.000	0.000	0.000
382	A	422	ALA	0	-0.027	0.001	42.983	-0.141	-0.141	0.000	0.000	0.000	0.000
383	A	423	PRO	0	0.047	0.044	39.108	0.112	0.112	0.000	0.000	0.000	0.000
384	A	424	ALA	0	0.036	0.019	41.114	0.101	0.101	0.000	0.000	0.000	0.000
385	A	425	PRO	0	-0.026	-0.006	38.990	0.039	0.039	0.000	0.000	0.000	0.000
386	A	426	TYR	0	0.033	-0.017	35.235	0.085	0.085	0.000	0.000	0.000	0.000
387	A	427	LYS	1	0.742	0.896	40.273	-6.739	-6.739	0.000	0.000	0.000	0.000
388	A	428	LYS	1	0.897	0.951	39.731	-7.988	-7.988	0.000	0.000	0.000	0.000
389	A	429	ALA	0	-0.063	-0.031	44.686	-0.176	-0.176	0.000	0.000	0.000	0.000
390	A	430	GLY	0	0.027	0.009	47.320	0.124	0.124	0.000	0.000	0.000	0.000
391	A	431	PHE	0	-0.001	-0.012	49.748	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	432	LYS	1	0.909	0.953	50.782	-6.424	-6.424	0.000	0.000	0.000	0.000
393	A	433	MET	0	0.029	0.016	53.814	0.074	0.074	0.000	0.000	0.000	0.000
394	A	434	PRO	0	0.010	0.009	53.737	-0.017	-0.017	0.000	0.000	0.000	0.000
395	A	435	PRO	0	0.014	0.014	55.610	-0.115	-0.115	0.000	0.000	0.000	0.000
396	A	436	TRP	0	-0.049	-0.044	52.655	-0.096	-0.096	0.000	0.000	0.000	0.000
397	A	437	MET	0	-0.113	-0.020	57.437	-0.111	-0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)