FMO DATABASE

FMODB ID: 67N5Z

Calculation Name: 3E7M-B-Xray547

Preferred Name: Nitric oxide synthase, inducible

Target Type: SINGLE PROTEIN

Ligand Name: protoporphyrin ix containing fe | 5,6,7,8-tetrahydrobiopterin | ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate | 1,2-ethanediol | zinc ion

Ligand 3-letter code: HEM | H4B | AT2 | EDO | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E7M

Chain ID: B

ChEMBL ID: CHEMBL3464

UniProt ID: P29477

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7880869.660818
FMO2-HF: Nuclear repulsion	7708539.750222
FMO2-HF: Total energy	-172329.910596
FMO2-MP2: Total energy	-172827.523268

3D Structure Molmil

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:77:GLN)

Summations of interaction energy for fragment #1(A:77:GLN)

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.
-44.372	-40.522	2.536	-2.509	-3.876	0.014

Interaction energy analysis for fragmet #1(A:77:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.918

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	79	VAL	0	0.034	0.030	3.853	-0.925	1.143	-0.022	-0.929	-1.117	-0.002
17	A	93	THR	0	-0.053	-0.065	4.582	-6.176	-6.118	-0.001	-0.034	-0.024	0.000
19	A	95	HIS	1	0.827	0.904	4.254	34.318	34.504	-0.001	-0.027	-0.157	0.000
20	A	96	HIS	0	-0.085	-0.061	2.295	3.636	5.174	2.560	-1.519	-2.578	0.016
4	A	80	ARG	1	0.941	0.976	6.304	24.593	24.593	0.000	0.000	0.000	0.000
5	A	81	ILE	0	0.009	0.013	9.024	1.375	1.375	0.000	0.000	0.000	0.000
6	A	82	LYS	1	0.862	0.942	12.579	15.613	15.613	0.000	0.000	0.000	0.000
7	A	83	ASN	0	0.027	0.030	15.989	1.094	1.094	0.000	0.000	0.000	0.000
8	A	84	TRP	0	-0.046	-0.078	18.188	0.271	0.271	0.000	0.000	0.000	0.000
9	A	85	GLY	0	0.019	0.029	22.068	0.510	0.510	0.000	0.000	0.000	0.000
10	A	86	SER	0	0.001	-0.011	21.545	0.217	0.217	0.000	0.000	0.000	0.000
11	A	87	GLY	0	-0.028	-0.010	20.592	0.071	0.071	0.000	0.000	0.000	0.000
12	A	88	GLU	-1	-0.949	-0.971	17.025	-17.192	-17.192	0.000	0.000	0.000	0.000
13	A	89	ILE	0	-0.068	-0.041	11.931	-0.437	-0.437	0.000	0.000	0.000	0.000
14	A	90	LEU	0	0.002	0.013	12.204	-0.534	-0.534	0.000	0.000	0.000	0.000
15	A	91	HIS	0	0.008	-0.010	6.683	-2.002	-2.002	0.000	0.000	0.000	0.000
16	A	92	ASP	-1	-0.739	-0.822	8.501	-27.277	-27.277	0.000	0.000	0.000	0.000
18	A	94	LEU	0	0.035	0.041	7.164	0.283	0.283	0.000	0.000	0.000	0.000
21	A	97	LYS	1	0.871	0.937	7.237	21.773	21.773	0.000	0.000	0.000	0.000
22	A	98	ALA	0	-0.025	-0.001	10.016	1.514	1.514	0.000	0.000	0.000	0.000
23	A	99	THR	0	-0.011	0.006	11.783	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	100	SER	0	-0.002	-0.001	13.384	-0.366	-0.366	0.000	0.000	0.000	0.000
25	A	101	ASP	-1	-0.931	-0.962	13.966	-16.132	-16.132	0.000	0.000	0.000	0.000
26	A	102	PHE	0	0.050	0.015	14.575	0.549	0.549	0.000	0.000	0.000	0.000
27	A	103	THR	0	-0.050	-0.014	16.371	0.365	0.365	0.000	0.000	0.000	0.000
28	A	104	CYS	0	-0.058	-0.038	16.133	0.535	0.535	0.000	0.000	0.000	0.000
29	A	105	LYS	1	0.974	0.985	16.835	12.157	12.157	0.000	0.000	0.000	0.000
30	A	106	SER	0	0.020	-0.001	15.387	0.043	0.043	0.000	0.000	0.000	0.000
31	A	107	LYS	1	0.922	0.958	16.375	11.654	11.654	0.000	0.000	0.000	0.000
32	A	108	SER	0	-0.003	0.000	19.039	0.361	0.361	0.000	0.000	0.000	0.000
33	A	109	CYS	-1	-0.715	-0.767	19.239	-14.097	-14.097	0.000	0.000	0.000	0.000
34	A	110	LEU	0	-0.072	-0.065	20.003	0.634	0.634	0.000	0.000	0.000	0.000
35	A	111	GLY	0	0.013	-0.052	20.577	0.126	0.126	0.000	0.000	0.000	0.000
36	A	112	SER	0	-0.036	-0.010	21.178	0.046	0.046	0.000	0.000	0.000	0.000
37	A	113	ILE	0	-0.030	-0.007	24.164	0.490	0.490	0.000	0.000	0.000	0.000
38	A	114	MET	0	0.024	0.017	25.100	-0.214	-0.214	0.000	0.000	0.000	0.000
39	A	115	ASN	0	0.057	0.031	26.781	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	116	PRO	0	0.018	0.020	22.820	0.213	0.213	0.000	0.000	0.000	0.000
41	A	117	LYS	1	0.986	0.971	24.124	9.769	9.769	0.000	0.000	0.000	0.000
42	A	118	SER	0	0.021	0.014	19.063	0.223	0.223	0.000	0.000	0.000	0.000
43	A	119	LEU	0	0.014	0.016	20.388	-0.400	-0.400	0.000	0.000	0.000	0.000
44	A	120	THR	0	-0.071	-0.036	22.926	0.371	0.371	0.000	0.000	0.000	0.000
45	A	121	ARG	1	0.861	0.933	21.934	11.528	11.528	0.000	0.000	0.000	0.000
46	A	122	GLY	0	0.003	0.001	27.056	0.283	0.283	0.000	0.000	0.000	0.000
47	A	123	PRO	0	0.024	0.013	30.112	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	124	ARG	1	0.820	0.892	26.742	9.846	9.846	0.000	0.000	0.000	0.000
49	A	125	ASP	-1	-0.826	-0.901	33.702	-7.789	-7.789	0.000	0.000	0.000	0.000
50	A	126	LYS	1	0.851	0.904	34.626	8.215	8.215	0.000	0.000	0.000	0.000
51	A	127	PRO	0	0.056	0.024	33.913	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	128	THR	0	-0.045	-0.009	27.187	0.071	0.071	0.000	0.000	0.000	0.000
53	A	129	PRO	0	-0.009	0.004	27.607	0.120	0.120	0.000	0.000	0.000	0.000
54	A	130	LEU	0	0.054	0.039	27.984	-0.308	-0.308	0.000	0.000	0.000	0.000
55	A	131	GLU	-1	-0.895	-0.966	24.484	-10.395	-10.395	0.000	0.000	0.000	0.000
56	A	132	GLU	-1	-0.920	-0.945	23.330	-11.428	-11.428	0.000	0.000	0.000	0.000
57	A	133	LEU	0	-0.021	-0.011	23.508	-0.419	-0.419	0.000	0.000	0.000	0.000
58	A	134	LEU	0	0.040	0.026	24.925	-0.306	-0.306	0.000	0.000	0.000	0.000
59	A	135	PRO	0	-0.015	-0.011	19.770	-0.313	-0.313	0.000	0.000	0.000	0.000
60	A	136	HIS	0	0.018	0.011	19.152	-0.881	-0.881	0.000	0.000	0.000	0.000
61	A	137	ALA	0	0.007	0.018	21.415	-0.279	-0.279	0.000	0.000	0.000	0.000
62	A	138	ILE	0	0.010	0.005	21.033	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	139	GLU	-1	-0.886	-0.924	16.293	-17.801	-17.801	0.000	0.000	0.000	0.000
64	A	140	PHE	0	0.063	0.023	19.702	-0.270	-0.270	0.000	0.000	0.000	0.000
65	A	141	ILE	0	0.011	0.008	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	142	ASN	0	-0.012	-0.011	19.258	0.257	0.257	0.000	0.000	0.000	0.000
67	A	143	GLN	0	-0.133	-0.088	17.997	-0.425	-0.425	0.000	0.000	0.000	0.000
68	A	144	TYR	0	-0.071	-0.066	20.254	0.003	0.003	0.000	0.000	0.000	0.000
69	A	145	TYR	0	0.054	0.032	23.901	0.164	0.164	0.000	0.000	0.000	0.000
70	A	146	GLY	0	-0.009	0.005	19.711	0.010	0.010	0.000	0.000	0.000	0.000
71	A	147	SER	0	-0.115	-0.065	19.843	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	148	PHE	0	-0.047	-0.018	21.771	0.358	0.358	0.000	0.000	0.000	0.000
73	A	149	LYS	1	0.925	0.956	23.395	11.780	11.780	0.000	0.000	0.000	0.000
74	A	150	GLU	-1	-0.926	-0.956	24.545	-11.322	-11.322	0.000	0.000	0.000	0.000
75	A	151	ALA	0	0.011	0.002	23.643	0.130	0.130	0.000	0.000	0.000	0.000
76	A	152	LYS	1	0.871	0.922	25.565	10.273	10.273	0.000	0.000	0.000	0.000
77	A	153	ILE	0	0.016	-0.001	24.212	0.041	0.041	0.000	0.000	0.000	0.000
78	A	154	GLU	-1	-0.906	-0.954	27.488	-9.442	-9.442	0.000	0.000	0.000	0.000
79	A	155	GLU	-1	-0.840	-0.909	30.504	-9.635	-9.635	0.000	0.000	0.000	0.000
80	A	156	HIS	0	-0.024	-0.015	21.887	0.155	0.155	0.000	0.000	0.000	0.000
81	A	157	LEU	0	-0.012	-0.009	25.706	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	158	ALA	0	0.032	0.019	28.446	0.107	0.107	0.000	0.000	0.000	0.000
83	A	159	ARG	1	0.759	0.851	29.227	10.065	10.065	0.000	0.000	0.000	0.000
84	A	160	LEU	0	0.015	0.003	23.808	0.040	0.040	0.000	0.000	0.000	0.000
85	A	161	GLU	-1	-0.866	-0.904	27.971	-9.162	-9.162	0.000	0.000	0.000	0.000
86	A	162	ALA	0	-0.033	-0.017	30.952	0.198	0.198	0.000	0.000	0.000	0.000
87	A	163	VAL	0	0.011	0.001	28.053	0.201	0.201	0.000	0.000	0.000	0.000
88	A	164	THR	0	-0.020	-0.018	28.134	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	165	LYS	1	0.917	0.939	29.970	8.977	8.977	0.000	0.000	0.000	0.000
90	A	166	GLU	-1	-0.875	-0.909	33.329	-8.638	-8.638	0.000	0.000	0.000	0.000
91	A	167	ILE	0	0.004	0.014	28.006	0.174	0.174	0.000	0.000	0.000	0.000
92	A	168	GLU	-1	-0.964	-0.994	30.699	-9.451	-9.451	0.000	0.000	0.000	0.000
93	A	169	THR	0	-0.102	-0.066	33.325	0.294	0.294	0.000	0.000	0.000	0.000
94	A	170	THR	0	-0.073	-0.045	35.622	0.237	0.237	0.000	0.000	0.000	0.000
95	A	171	GLY	0	-0.009	0.006	33.392	0.120	0.120	0.000	0.000	0.000	0.000
96	A	172	THR	0	-0.067	-0.050	32.094	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	173	TYR	0	0.013	-0.014	26.364	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	174	GLN	0	0.005	0.012	32.880	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	175	LEU	0	0.007	0.024	28.528	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	176	THR	0	0.008	-0.016	32.037	0.358	0.358	0.000	0.000	0.000	0.000
101	A	177	LEU	0	0.019	-0.004	33.211	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	178	ASP	-1	-0.840	-0.894	30.750	-10.323	-10.323	0.000	0.000	0.000	0.000
103	A	179	GLU	-1	-0.721	-0.807	28.395	-10.569	-10.569	0.000	0.000	0.000	0.000
104	A	180	LEU	0	0.041	0.022	28.581	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	181	ILE	0	-0.009	-0.004	30.237	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	182	PHE	0	0.009	0.008	21.750	-0.166	-0.166	0.000	0.000	0.000	0.000
107	A	183	ALA	0	0.016	0.001	25.390	-0.411	-0.411	0.000	0.000	0.000	0.000
108	A	184	THR	0	-0.008	-0.010	25.745	-0.282	-0.282	0.000	0.000	0.000	0.000
109	A	185	LYS	1	0.878	0.967	26.958	10.093	10.093	0.000	0.000	0.000	0.000
110	A	186	MET	0	-0.023	-0.004	19.208	-0.400	-0.400	0.000	0.000	0.000	0.000
111	A	187	ALA	0	-0.001	0.015	22.191	-0.533	-0.533	0.000	0.000	0.000	0.000
112	A	188	TRP	0	-0.040	-0.062	23.523	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	189	ARG	1	0.832	0.880	19.049	15.356	15.356	0.000	0.000	0.000	0.000
114	A	190	ASN	0	-0.001	-0.010	18.704	-1.354	-1.354	0.000	0.000	0.000	0.000
115	A	191	ALA	0	0.026	0.032	19.608	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	192	PRO	0	-0.016	-0.015	18.539	0.176	0.176	0.000	0.000	0.000	0.000
117	A	193	ARG	1	0.760	0.847	20.667	11.596	11.596	0.000	0.000	0.000	0.000
118	A	194	CYS	-1	-0.832	-0.802	24.200	-10.804	-10.804	0.000	0.000	0.000	0.000
119	A	195	ILE	0	0.054	0.006	24.835	-0.528	-0.528	0.000	0.000	0.000	0.000
120	A	196	GLY	0	0.026	-0.017	27.024	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	197	ARG	1	0.815	0.879	19.195	14.457	14.457	0.000	0.000	0.000	0.000
122	A	198	ILE	0	-0.044	-0.007	25.587	-0.281	-0.281	0.000	0.000	0.000	0.000
123	A	199	GLN	0	-0.014	-0.010	26.724	0.204	0.204	0.000	0.000	0.000	0.000
124	A	200	TRP	0	0.012	0.011	22.795	0.179	0.179	0.000	0.000	0.000	0.000
125	A	201	SER	0	0.010	0.004	26.552	0.188	0.188	0.000	0.000	0.000	0.000
126	A	202	ASN	0	-0.093	-0.049	28.196	0.436	0.436	0.000	0.000	0.000	0.000
127	A	203	LEU	0	0.022	0.006	30.163	0.110	0.110	0.000	0.000	0.000	0.000
128	A	204	GLN	0	-0.057	-0.023	33.020	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	205	VAL	0	0.036	0.006	33.038	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	206	PHE	0	-0.043	-0.021	36.096	0.253	0.253	0.000	0.000	0.000	0.000
131	A	207	ASP	-1	-0.800	-0.882	37.811	-8.384	-8.384	0.000	0.000	0.000	0.000
132	A	208	ALA	0	0.018	0.010	38.686	0.232	0.232	0.000	0.000	0.000	0.000
133	A	209	ARG	1	0.812	0.862	34.976	8.708	8.708	0.000	0.000	0.000	0.000
134	A	210	ASN	0	-0.018	-0.012	39.418	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	211	CYS	0	-0.085	-0.014	42.442	0.191	0.191	0.000	0.000	0.000	0.000
136	A	212	SER	0	-0.035	-0.037	43.545	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	213	THR	0	0.000	-0.013	46.142	0.050	0.050	0.000	0.000	0.000	0.000
138	A	214	ALA	0	0.067	0.022	46.234	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	215	GLN	0	0.045	0.014	47.308	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	216	GLU	-1	-0.818	-0.885	46.831	-6.491	-6.491	0.000	0.000	0.000	0.000
141	A	217	MET	0	-0.019	-0.001	40.862	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	218	PHE	0	0.023	0.019	44.734	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	219	GLN	0	0.019	0.024	47.220	0.086	0.086	0.000	0.000	0.000	0.000
144	A	220	HIS	0	0.011	-0.006	42.778	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	221	ILE	0	0.016	0.009	41.666	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	222	CYS	0	-0.028	-0.009	43.879	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	223	ARG	1	0.912	0.964	43.885	7.074	7.074	0.000	0.000	0.000	0.000
148	A	224	HIS	0	-0.057	-0.004	37.006	0.026	0.026	0.000	0.000	0.000	0.000
149	A	225	ILE	0	0.023	0.007	42.595	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	226	LEU	0	0.024	0.031	44.249	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	227	TYR	0	-0.024	-0.016	39.307	0.066	0.066	0.000	0.000	0.000	0.000
152	A	228	ALA	0	0.039	0.021	40.325	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	229	THR	0	0.023	-0.005	41.809	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	230	ASN	0	-0.110	-0.064	43.795	0.176	0.176	0.000	0.000	0.000	0.000
155	A	231	ASN	0	-0.008	-0.009	46.281	0.078	0.078	0.000	0.000	0.000	0.000
156	A	232	GLY	0	0.077	0.046	46.333	0.076	0.076	0.000	0.000	0.000	0.000
157	A	233	ASN	0	-0.034	-0.001	42.712	-0.306	-0.306	0.000	0.000	0.000	0.000
158	A	234	ILE	0	-0.007	0.000	39.313	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	235	ARG	1	0.834	0.919	38.806	7.222	7.222	0.000	0.000	0.000	0.000
160	A	236	SER	0	0.023	0.022	33.869	0.154	0.154	0.000	0.000	0.000	0.000
161	A	237	ALA	0	-0.016	-0.007	36.031	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	238	ILE	0	0.000	-0.006	31.423	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	239	THR	0	-0.005	-0.014	35.163	0.159	0.159	0.000	0.000	0.000	0.000
164	A	240	VAL	0	-0.037	-0.018	33.168	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	241	PHE	0	0.019	0.013	35.931	0.175	0.175	0.000	0.000	0.000	0.000
166	A	242	PRO	0	0.010	0.000	36.343	-0.269	-0.269	0.000	0.000	0.000	0.000
167	A	243	GLN	0	-0.063	-0.022	32.870	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	244	ARG	1	0.726	0.816	30.544	9.271	9.271	0.000	0.000	0.000	0.000
169	A	245	SER	0	0.013	0.016	33.786	-0.174	-0.174	0.000	0.000	0.000	0.000
170	A	246	ASP	-1	-0.782	-0.909	35.250	-7.646	-7.646	0.000	0.000	0.000	0.000
171	A	247	GLY	0	-0.047	-0.016	35.595	0.006	0.006	0.000	0.000	0.000	0.000
172	A	248	LYS	1	0.876	0.945	36.173	7.354	7.354	0.000	0.000	0.000	0.000
173	A	249	HIS	1	0.845	0.909	39.481	7.246	7.246	0.000	0.000	0.000	0.000
174	A	250	ASP	-1	-0.754	-0.850	35.435	-8.422	-8.422	0.000	0.000	0.000	0.000
175	A	251	PHE	0	0.078	0.037	38.104	0.205	0.205	0.000	0.000	0.000	0.000
176	A	252	ARG	1	0.836	0.907	35.177	8.030	8.030	0.000	0.000	0.000	0.000
177	A	253	LEU	0	0.020	0.018	37.967	0.210	0.210	0.000	0.000	0.000	0.000
178	A	254	TRP	0	-0.016	-0.029	38.506	-0.161	-0.161	0.000	0.000	0.000	0.000
179	A	255	ASN	0	0.007	0.004	40.210	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	256	SER	0	0.000	-0.011	36.396	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	257	GLN	0	0.002	0.007	36.029	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	258	LEU	0	-0.011	-0.003	38.877	0.163	0.163	0.000	0.000	0.000	0.000
183	A	259	ILE	0	0.016	0.012	41.335	0.203	0.203	0.000	0.000	0.000	0.000
184	A	260	ARG	1	0.813	0.893	39.521	7.232	7.232	0.000	0.000	0.000	0.000
185	A	261	TYR	0	-0.027	-0.045	43.972	0.110	0.110	0.000	0.000	0.000	0.000
186	A	262	ALA	0	0.056	0.027	46.110	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	263	GLY	0	-0.005	0.014	48.369	0.004	0.004	0.000	0.000	0.000	0.000
188	A	264	TYR	0	-0.045	-0.066	49.257	0.031	0.031	0.000	0.000	0.000	0.000
189	A	265	GLN	0	0.057	0.016	52.015	0.033	0.033	0.000	0.000	0.000	0.000
190	A	266	MET	0	-0.037	0.001	54.058	0.060	0.060	0.000	0.000	0.000	0.000
191	A	267	PRO	0	0.006	-0.016	57.539	0.003	0.003	0.000	0.000	0.000	0.000
192	A	268	ASP	-1	-0.865	-0.904	59.271	-5.172	-5.172	0.000	0.000	0.000	0.000
193	A	269	GLY	0	-0.008	0.004	57.091	0.004	0.004	0.000	0.000	0.000	0.000
194	A	270	THR	0	-0.102	-0.067	55.443	-0.127	-0.127	0.000	0.000	0.000	0.000
195	A	271	ILE	0	-0.014	-0.006	49.206	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	272	ARG	1	0.878	0.932	52.612	5.381	5.381	0.000	0.000	0.000	0.000
197	A	273	GLY	0	0.024	0.017	50.437	0.004	0.004	0.000	0.000	0.000	0.000
198	A	274	ASP	-1	-0.745	-0.846	43.601	-7.171	-7.171	0.000	0.000	0.000	0.000
199	A	275	ALA	0	0.036	0.015	45.834	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	276	ALA	0	-0.015	-0.007	40.803	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	277	THR	0	-0.059	-0.040	42.119	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	278	LEU	0	-0.018	0.018	44.451	0.085	0.085	0.000	0.000	0.000	0.000
203	A	279	GLU	-1	-0.920	-0.958	43.189	-6.775	-6.775	0.000	0.000	0.000	0.000
204	A	280	PHE	0	0.015	0.003	42.800	0.051	0.051	0.000	0.000	0.000	0.000
205	A	281	THR	0	0.036	0.002	45.260	0.080	0.080	0.000	0.000	0.000	0.000
206	A	282	GLN	0	-0.090	-0.054	48.642	0.120	0.120	0.000	0.000	0.000	0.000
207	A	283	LEU	0	0.035	0.020	44.748	0.067	0.067	0.000	0.000	0.000	0.000
208	A	284	CYS	0	-0.038	-0.023	47.518	0.023	0.023	0.000	0.000	0.000	0.000
209	A	285	ILE	0	-0.068	-0.028	50.054	0.102	0.102	0.000	0.000	0.000	0.000
210	A	286	ASP	-1	-0.863	-0.921	51.206	-5.740	-5.740	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.065	-0.027	47.893	0.048	0.048	0.000	0.000	0.000	0.000
212	A	288	GLY	0	0.005	0.008	52.452	0.016	0.016	0.000	0.000	0.000	0.000
213	A	289	TRP	0	-0.067	-0.037	52.195	0.029	0.029	0.000	0.000	0.000	0.000
214	A	290	LYS	1	0.908	0.947	54.668	5.248	5.248	0.000	0.000	0.000	0.000
215	A	291	PRO	0	0.023	0.028	55.017	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	292	ARG	1	0.836	0.903	52.738	5.863	5.863	0.000	0.000	0.000	0.000
217	A	293	TYR	0	-0.006	0.004	56.125	0.097	0.097	0.000	0.000	0.000	0.000
218	A	294	GLY	0	0.040	0.025	55.989	0.075	0.075	0.000	0.000	0.000	0.000
219	A	295	ARG	1	0.827	0.897	52.123	5.759	5.759	0.000	0.000	0.000	0.000
220	A	296	PHE	0	0.019	0.003	48.681	-0.100	-0.100	0.000	0.000	0.000	0.000
221	A	297	ASP	-1	-0.748	-0.836	51.499	-5.649	-5.649	0.000	0.000	0.000	0.000
222	A	298	VAL	0	0.001	-0.002	47.755	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	299	LEU	0	-0.002	0.006	45.246	0.131	0.131	0.000	0.000	0.000	0.000
224	A	300	PRO	0	-0.003	0.013	48.142	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	301	LEU	0	0.009	0.006	43.555	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	302	VAL	0	0.016	0.008	44.476	0.136	0.136	0.000	0.000	0.000	0.000
227	A	303	LEU	0	-0.048	-0.029	43.019	-0.241	-0.241	0.000	0.000	0.000	0.000
228	A	304	GLN	0	0.032	0.029	40.321	0.173	0.173	0.000	0.000	0.000	0.000
229	A	305	ALA	0	0.059	0.015	42.120	-0.196	-0.196	0.000	0.000	0.000	0.000
230	A	306	ASP	-1	-0.852	-0.947	42.446	-6.802	-6.802	0.000	0.000	0.000	0.000
231	A	307	GLY	0	-0.037	-0.011	41.786	0.093	0.093	0.000	0.000	0.000	0.000
232	A	308	GLN	0	-0.054	-0.021	42.680	0.165	0.165	0.000	0.000	0.000	0.000
233	A	309	ASP	-1	-0.793	-0.906	45.103	-6.326	-6.326	0.000	0.000	0.000	0.000
234	A	310	PRO	0	-0.087	-0.033	44.861	0.003	0.003	0.000	0.000	0.000	0.000
235	A	311	GLU	-1	-0.871	-0.936	46.678	-5.950	-5.950	0.000	0.000	0.000	0.000
236	A	312	VAL	0	-0.002	-0.020	47.996	-0.154	-0.154	0.000	0.000	0.000	0.000
237	A	313	PHE	0	0.000	0.002	48.388	0.112	0.112	0.000	0.000	0.000	0.000
238	A	314	GLU	-1	-0.895	-0.945	49.772	-5.762	-5.762	0.000	0.000	0.000	0.000
239	A	315	ILE	0	-0.007	-0.005	46.135	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	316	PRO	0	0.011	-0.002	50.221	0.081	0.081	0.000	0.000	0.000	0.000
241	A	317	PRO	0	0.039	0.008	51.868	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	318	ASP	-1	-0.919	-0.948	52.700	-5.698	-5.698	0.000	0.000	0.000	0.000
243	A	319	LEU	0	-0.068	-0.035	48.628	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	320	VAL	0	-0.055	-0.025	47.437	-0.188	-0.188	0.000	0.000	0.000	0.000
245	A	321	LEU	0	0.026	0.025	47.184	0.087	0.087	0.000	0.000	0.000	0.000
246	A	322	GLU	-1	-0.801	-0.866	47.538	-6.305	-6.305	0.000	0.000	0.000	0.000
247	A	323	VAL	0	-0.021	0.008	46.368	0.070	0.070	0.000	0.000	0.000	0.000
248	A	324	THR	0	-0.029	-0.034	49.234	0.016	0.016	0.000	0.000	0.000	0.000
249	A	325	MET	0	-0.028	-0.008	45.888	-0.098	-0.098	0.000	0.000	0.000	0.000
250	A	326	GLU	-1	-0.803	-0.883	50.969	-5.698	-5.698	0.000	0.000	0.000	0.000
251	A	327	HIS	0	-0.019	-0.012	49.157	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	328	PRO	0	-0.028	-0.004	49.311	0.107	0.107	0.000	0.000	0.000	0.000
253	A	329	LYS	1	0.909	0.947	52.485	5.949	5.949	0.000	0.000	0.000	0.000
254	A	330	TYR	0	-0.010	-0.011	51.262	0.075	0.075	0.000	0.000	0.000	0.000
255	A	331	GLU	-1	-0.788	-0.902	55.518	-5.456	-5.456	0.000	0.000	0.000	0.000
256	A	332	TRP	0	0.020	0.005	52.617	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	333	PHE	0	-0.018	-0.029	48.573	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	334	GLN	0	0.012	0.008	54.282	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	335	GLU	-1	-0.872	-0.925	56.278	-5.224	-5.224	0.000	0.000	0.000	0.000
260	A	336	LEU	0	-0.037	0.001	52.106	0.027	0.027	0.000	0.000	0.000	0.000
261	A	337	GLY	0	0.001	0.008	54.805	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	338	LEU	0	-0.040	-0.026	49.388	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	339	LYS	1	0.833	0.894	50.111	6.065	6.065	0.000	0.000	0.000	0.000
264	A	340	TRP	0	0.006	0.000	41.627	0.050	0.050	0.000	0.000	0.000	0.000
265	A	341	TYR	0	0.046	0.032	40.782	0.124	0.124	0.000	0.000	0.000	0.000
266	A	342	ALA	0	0.016	-0.008	43.823	-0.159	-0.159	0.000	0.000	0.000	0.000
267	A	343	LEU	0	-0.015	-0.002	39.980	-0.186	-0.186	0.000	0.000	0.000	0.000
268	A	344	PRO	0	-0.014	0.013	36.390	0.074	0.074	0.000	0.000	0.000	0.000
269	A	345	ALA	0	0.015	-0.017	36.627	-0.220	-0.220	0.000	0.000	0.000	0.000
270	A	346	VAL	0	0.008	0.004	31.939	0.201	0.201	0.000	0.000	0.000	0.000
271	A	347	ALA	0	-0.009	-0.022	35.105	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	348	ASN	0	0.041	0.023	34.123	-0.097	-0.097	0.000	0.000	0.000	0.000
273	A	349	MET	0	-0.060	-0.008	26.888	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	350	LEU	0	-0.008	0.010	27.411	0.200	0.200	0.000	0.000	0.000	0.000
275	A	351	LEU	0	-0.019	0.001	26.273	-0.365	-0.365	0.000	0.000	0.000	0.000
276	A	352	GLU	-1	-0.863	-0.912	21.901	-12.548	-12.548	0.000	0.000	0.000	0.000
277	A	353	VAL	0	0.017	-0.009	24.118	-0.388	-0.388	0.000	0.000	0.000	0.000
278	A	354	GLY	0	0.075	0.048	22.789	0.339	0.339	0.000	0.000	0.000	0.000
279	A	355	GLY	0	0.015	-0.002	23.716	0.273	0.273	0.000	0.000	0.000	0.000
280	A	356	LEU	0	-0.044	-0.001	24.951	0.401	0.401	0.000	0.000	0.000	0.000
281	A	357	GLU	-1	-0.776	-0.883	27.070	-10.484	-10.484	0.000	0.000	0.000	0.000
282	A	358	PHE	0	0.032	0.010	29.386	0.343	0.343	0.000	0.000	0.000	0.000
283	A	359	PRO	0	-0.015	-0.011	31.874	-0.126	-0.126	0.000	0.000	0.000	0.000
284	A	360	ALA	0	0.048	0.040	33.489	0.144	0.144	0.000	0.000	0.000	0.000
285	A	361	CYS	0	-0.046	-0.015	31.462	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	362	PRO	0	0.037	0.035	33.310	-0.209	-0.209	0.000	0.000	0.000	0.000
287	A	363	PHE	0	0.038	0.006	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	364	ASN	0	-0.045	-0.035	34.467	0.120	0.120	0.000	0.000	0.000	0.000
289	A	365	GLY	0	0.046	0.034	34.155	-0.215	-0.215	0.000	0.000	0.000	0.000
290	A	366	TRP	0	-0.002	-0.006	34.415	0.269	0.269	0.000	0.000	0.000	0.000
291	A	367	TYR	0	0.029	0.016	35.583	-0.249	-0.249	0.000	0.000	0.000	0.000
292	A	368	MET	0	-0.001	0.014	31.125	-0.091	-0.091	0.000	0.000	0.000	0.000
293	A	369	GLY	0	0.022	-0.004	35.722	0.109	0.109	0.000	0.000	0.000	0.000
294	A	370	THR	0	0.014	0.003	34.391	0.155	0.155	0.000	0.000	0.000	0.000
295	A	371	GLU	-1	-0.891	-0.944	34.672	-8.824	-8.824	0.000	0.000	0.000	0.000
296	A	372	ILE	0	0.042	0.028	37.092	0.126	0.126	0.000	0.000	0.000	0.000
297	A	373	GLY	0	0.009	0.002	40.638	0.146	0.146	0.000	0.000	0.000	0.000
298	A	374	VAL	0	-0.025	-0.018	37.279	0.108	0.108	0.000	0.000	0.000	0.000
299	A	375	ARG	1	0.800	0.866	33.386	8.649	8.649	0.000	0.000	0.000	0.000
300	A	376	ASP	-1	-0.790	-0.883	38.735	-7.572	-7.572	0.000	0.000	0.000	0.000
301	A	377	PHE	0	0.007	-0.019	41.753	0.193	0.193	0.000	0.000	0.000	0.000
302	A	378	CYS	0	-0.066	-0.026	41.619	0.220	0.220	0.000	0.000	0.000	0.000
303	A	379	ASP	-1	-0.751	-0.808	38.266	-8.064	-8.064	0.000	0.000	0.000	0.000
304	A	380	THR	0	-0.024	-0.023	41.405	0.115	0.115	0.000	0.000	0.000	0.000
305	A	381	GLN	0	-0.060	-0.038	38.933	0.247	0.247	0.000	0.000	0.000	0.000
306	A	382	ARG	1	0.700	0.808	39.780	7.395	7.395	0.000	0.000	0.000	0.000
307	A	383	TYR	0	-0.024	-0.025	44.073	0.115	0.115	0.000	0.000	0.000	0.000
308	A	384	ASN	0	-0.056	-0.011	45.606	0.061	0.061	0.000	0.000	0.000	0.000
309	A	385	ILE	0	0.056	0.022	46.924	0.129	0.129	0.000	0.000	0.000	0.000
310	A	386	LEU	0	-0.007	-0.002	43.932	0.105	0.105	0.000	0.000	0.000	0.000
311	A	387	GLU	-1	-0.861	-0.938	47.729	-5.811	-5.811	0.000	0.000	0.000	0.000
312	A	388	GLU	-1	-0.790	-0.859	50.765	-5.481	-5.481	0.000	0.000	0.000	0.000
313	A	389	VAL	0	0.007	0.002	49.081	0.083	0.083	0.000	0.000	0.000	0.000
314	A	390	GLY	0	0.029	0.005	50.717	0.038	0.038	0.000	0.000	0.000	0.000
315	A	391	ARG	1	0.783	0.867	51.421	5.725	5.725	0.000	0.000	0.000	0.000
316	A	392	ARG	1	0.806	0.895	54.818	5.561	5.561	0.000	0.000	0.000	0.000
317	A	393	MET	0	-0.078	-0.021	49.159	0.000	0.000	0.000	0.000	0.000	0.000
318	A	394	GLY	0	-0.022	0.002	54.322	0.006	0.006	0.000	0.000	0.000	0.000
319	A	395	LEU	0	-0.055	-0.023	49.660	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	396	GLU	-1	-0.890	-0.960	52.456	-5.848	-5.848	0.000	0.000	0.000	0.000
321	A	397	THR	0	0.008	-0.011	51.183	-0.067	-0.067	0.000	0.000	0.000	0.000
322	A	398	HIS	0	-0.019	-0.004	51.167	-0.145	-0.145	0.000	0.000	0.000	0.000
323	A	399	THR	0	-0.002	0.003	50.661	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	400	LEU	0	0.004	-0.002	44.690	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	401	ALA	0	0.002	-0.005	46.236	-0.110	-0.110	0.000	0.000	0.000	0.000
326	A	402	SER	0	0.005	0.008	47.308	-0.063	-0.063	0.000	0.000	0.000	0.000
327	A	403	LEU	0	-0.022	-0.011	42.716	0.006	0.006	0.000	0.000	0.000	0.000
328	A	404	TRP	0	-0.003	0.002	45.740	-0.093	-0.093	0.000	0.000	0.000	0.000
329	A	405	LYS	1	0.951	0.984	43.550	6.900	6.900	0.000	0.000	0.000	0.000
330	A	406	ASP	-1	-0.831	-0.918	40.786	-7.497	-7.497	0.000	0.000	0.000	0.000
331	A	407	ARG	1	0.931	0.980	42.871	6.396	6.396	0.000	0.000	0.000	0.000
332	A	408	ALA	0	0.054	0.021	45.953	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	409	VAL	0	0.025	-0.008	40.664	0.001	0.001	0.000	0.000	0.000	0.000
334	A	410	THR	0	-0.049	-0.018	42.251	-0.184	-0.184	0.000	0.000	0.000	0.000
335	A	411	GLU	-1	-0.858	-0.930	43.223	-6.678	-6.678	0.000	0.000	0.000	0.000
336	A	412	ILE	0	-0.017	0.001	44.248	0.067	0.067	0.000	0.000	0.000	0.000
337	A	413	ASN	0	0.003	-0.017	39.796	-0.131	-0.131	0.000	0.000	0.000	0.000
338	A	414	VAL	0	-0.021	0.003	42.766	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	415	ALA	0	0.001	0.003	45.239	0.048	0.048	0.000	0.000	0.000	0.000
340	A	416	VAL	0	0.004	0.017	42.129	0.058	0.058	0.000	0.000	0.000	0.000
341	A	417	LEU	0	-0.006	-0.011	39.673	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	418	HIS	0	-0.024	-0.015	43.842	0.070	0.070	0.000	0.000	0.000	0.000
343	A	419	SER	0	-0.008	-0.011	47.477	0.136	0.136	0.000	0.000	0.000	0.000
344	A	420	PHE	0	0.035	-0.004	42.869	0.084	0.084	0.000	0.000	0.000	0.000
345	A	421	GLN	0	-0.022	-0.003	42.622	0.156	0.156	0.000	0.000	0.000	0.000
346	A	422	LYS	1	0.833	0.903	46.735	5.919	5.919	0.000	0.000	0.000	0.000
347	A	423	GLN	0	-0.037	-0.017	49.506	0.184	0.184	0.000	0.000	0.000	0.000
348	A	424	ASN	0	-0.074	-0.028	47.786	-0.035	-0.035	0.000	0.000	0.000	0.000
349	A	425	VAL	0	0.011	0.004	43.777	-0.050	-0.050	0.000	0.000	0.000	0.000
350	A	426	THR	0	-0.031	-0.018	39.129	0.016	0.016	0.000	0.000	0.000	0.000
351	A	427	ILE	0	-0.026	-0.005	39.267	-0.055	-0.055	0.000	0.000	0.000	0.000
352	A	428	MET	0	-0.038	-0.001	33.609	-0.144	-0.144	0.000	0.000	0.000	0.000
353	A	429	ASP	-1	-0.751	-0.844	36.148	-8.757	-8.757	0.000	0.000	0.000	0.000
354	A	430	HIS	0	0.071	0.005	32.963	-0.238	-0.238	0.000	0.000	0.000	0.000
355	A	431	HIS	0	0.003	0.019	31.787	-0.601	-0.601	0.000	0.000	0.000	0.000
356	A	432	THR	0	0.010	-0.032	31.607	-0.410	-0.410	0.000	0.000	0.000	0.000
357	A	433	ALA	0	0.014	-0.002	30.860	-0.333	-0.333	0.000	0.000	0.000	0.000
358	A	434	SER	0	-0.010	-0.022	27.746	-0.523	-0.523	0.000	0.000	0.000	0.000
359	A	435	GLU	-1	-0.948	-0.975	26.851	-10.708	-10.708	0.000	0.000	0.000	0.000
360	A	436	SER	0	-0.028	-0.006	26.871	-0.440	-0.440	0.000	0.000	0.000	0.000
361	A	437	PHE	0	0.014	0.001	20.687	-0.513	-0.513	0.000	0.000	0.000	0.000
362	A	438	MET	0	0.000	0.011	21.121	-0.755	-0.755	0.000	0.000	0.000	0.000
363	A	439	LYS	1	0.899	0.959	21.914	12.273	12.273	0.000	0.000	0.000	0.000
364	A	440	HIS	0	0.006	-0.001	21.318	-0.176	-0.176	0.000	0.000	0.000	0.000
365	A	441	MET	0	0.003	0.008	16.363	-0.466	-0.466	0.000	0.000	0.000	0.000
366	A	442	GLN	0	0.035	-0.002	17.741	-0.843	-0.843	0.000	0.000	0.000	0.000
367	A	443	ASN	0	-0.037	-0.017	17.961	-0.674	-0.674	0.000	0.000	0.000	0.000
368	A	444	GLU	-1	-0.749	-0.852	17.025	-17.102	-17.102	0.000	0.000	0.000	0.000
369	A	445	TYR	0	-0.057	-0.039	11.434	-0.821	-0.821	0.000	0.000	0.000	0.000
370	A	446	ARG	1	0.895	0.945	13.059	15.411	15.411	0.000	0.000	0.000	0.000
371	A	447	ALA	0	-0.053	-0.016	15.225	-0.400	-0.400	0.000	0.000	0.000	0.000
372	A	448	ARG	1	0.815	0.894	13.465	17.732	17.732	0.000	0.000	0.000	0.000
373	A	449	GLY	0	0.052	0.044	10.101	-1.229	-1.229	0.000	0.000	0.000	0.000
374	A	450	GLY	0	0.020	-0.019	10.089	-3.284	-3.284	0.000	0.000	0.000	0.000
375	A	451	CYS	0	-0.024	-0.008	12.726	1.601	1.601	0.000	0.000	0.000	0.000
376	A	452	PRO	0	0.010	0.047	15.240	-0.092	-0.092	0.000	0.000	0.000	0.000
377	A	453	ALA	0	0.031	-0.018	16.163	1.026	1.026	0.000	0.000	0.000	0.000
378	A	454	ASP	-1	-0.806	-0.904	18.100	-13.197	-13.197	0.000	0.000	0.000	0.000
379	A	455	TRP	0	0.040	-0.001	20.096	0.799	0.799	0.000	0.000	0.000	0.000
380	A	456	ILE	0	-0.051	-0.024	21.869	0.475	0.475	0.000	0.000	0.000	0.000
381	A	457	TRP	0	-0.029	-0.018	24.328	0.592	0.592	0.000	0.000	0.000	0.000
382	A	458	LEU	0	-0.015	0.007	21.358	0.230	0.230	0.000	0.000	0.000	0.000
383	A	459	VAL	0	-0.039	-0.001	24.709	0.176	0.176	0.000	0.000	0.000	0.000
384	A	460	PRO	0	-0.007	-0.002	27.134	0.315	0.315	0.000	0.000	0.000	0.000
385	A	461	PRO	0	-0.016	-0.008	30.867	0.024	0.024	0.000	0.000	0.000	0.000
386	A	462	VAL	0	0.024	0.002	33.317	0.263	0.263	0.000	0.000	0.000	0.000
387	A	463	SER	0	-0.021	-0.016	34.046	-0.091	-0.091	0.000	0.000	0.000	0.000
388	A	464	GLY	0	0.090	0.054	30.702	-0.151	-0.151	0.000	0.000	0.000	0.000
389	A	465	SER	0	-0.012	0.006	29.149	-0.203	-0.203	0.000	0.000	0.000	0.000
390	A	466	ILE	0	-0.009	0.000	30.226	-0.089	-0.089	0.000	0.000	0.000	0.000
391	A	467	THR	0	-0.011	-0.008	28.637	-0.195	-0.195	0.000	0.000	0.000	0.000
392	A	468	PRO	0	0.011	-0.007	25.903	-0.248	-0.248	0.000	0.000	0.000	0.000
393	A	469	VAL	0	0.023	-0.004	23.579	-0.571	-0.571	0.000	0.000	0.000	0.000
394	A	470	PHE	0	0.010	0.018	23.058	-0.449	-0.449	0.000	0.000	0.000	0.000
395	A	471	HIS	0	-0.037	-0.028	23.511	-0.564	-0.564	0.000	0.000	0.000	0.000
396	A	472	GLN	0	-0.003	0.003	16.773	-0.063	-0.063	0.000	0.000	0.000	0.000
397	A	473	GLU	-1	-0.811	-0.883	14.998	-18.598	-18.598	0.000	0.000	0.000	0.000
398	A	474	MET	0	-0.012	-0.005	15.725	-0.507	-0.507	0.000	0.000	0.000	0.000
399	A	475	LEU	0	-0.003	0.003	9.120	-0.364	-0.364	0.000	0.000	0.000	0.000
400	A	476	ASN	0	0.002	0.006	13.774	0.137	0.137	0.000	0.000	0.000	0.000
401	A	477	TYR	0	-0.012	-0.034	12.081	-0.385	-0.385	0.000	0.000	0.000	0.000
402	A	478	VAL	0	0.021	0.021	14.478	0.318	0.318	0.000	0.000	0.000	0.000
403	A	479	LEU	0	-0.022	-0.002	13.003	-0.986	-0.986	0.000	0.000	0.000	0.000
404	A	480	SER	0	0.008	-0.026	16.320	0.866	0.866	0.000	0.000	0.000	0.000
405	A	481	PRO	0	0.021	0.014	18.866	-0.654	-0.654	0.000	0.000	0.000	0.000
406	A	482	PHE	0	-0.043	-0.020	19.063	-0.556	-0.556	0.000	0.000	0.000	0.000
407	A	483	TYR	0	0.027	0.002	22.675	0.536	0.536	0.000	0.000	0.000	0.000
408	A	484	TYR	0	-0.002	0.005	20.415	-0.271	-0.271	0.000	0.000	0.000	0.000
409	A	485	TYR	0	0.033	0.016	25.711	0.266	0.266	0.000	0.000	0.000	0.000
410	A	486	GLN	0	-0.027	-0.047	28.292	-0.094	-0.094	0.000	0.000	0.000	0.000
411	A	487	ILE	0	-0.013	-0.005	30.438	0.055	0.055	0.000	0.000	0.000	0.000
412	A	488	GLU	-1	-0.837	-0.924	33.075	-8.148	-8.148	0.000	0.000	0.000	0.000
413	A	489	PRO	0	0.006	0.020	36.488	0.060	0.060	0.000	0.000	0.000	0.000
414	A	490	TRP	0	0.043	0.014	38.947	0.032	0.032	0.000	0.000	0.000	0.000
415	A	491	LYS	1	0.863	0.945	36.894	7.685	7.685	0.000	0.000	0.000	0.000
416	A	492	THR	0	-0.080	-0.047	35.754	-0.057	-0.057	0.000	0.000	0.000	0.000
417	A	493	HIS	1	0.804	0.911	39.237	6.743	6.743	0.000	0.000	0.000	0.000
418	A	494	ILE	0	-0.020	-0.011	42.003	0.100	0.100	0.000	0.000	0.000	0.000
419	A	495	TRP	0	0.007	-0.006	44.698	-0.038	-0.038	0.000	0.000	0.000	0.000
420	A	496	GLN	0	-0.055	-0.012	47.893	0.069	0.069	0.000	0.000	0.000	0.000
421	A	497	ASN	-1	-0.968	-0.974	50.806	-5.459	-5.459	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:77:GLN)