FMO DATABASE

FMODB ID: GV1Q1

Calculation Name: 4Z9G-A-Xray547

Preferred Name: Corticotropin releasing factor receptor 1

Target Type: SINGLE PROTEIN

Ligand Name: 3,6-dimethyl-n-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine | oleic acid | sulfate ion

Ligand 3-letter code: 1Q5 | OLA | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z9G

Chain ID: A

ChEMBL ID: CHEMBL1800

UniProt ID: P34998

Base Structure: X-ray

Registration Date: 2025-10-05

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	420
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7050898.168968
FMO2-HF: Nuclear repulsion	6883534.292793
FMO2-HF: Total energy	-167363.876174
FMO2-MP2: Total energy	-167852.73045

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:111:LYS)

Summations of interaction energy for fragment #1(A:111:LYS)

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.
267.115	270.172	0.178	-1.247	-1.988	-0.009

Interaction energy analysis for fragmet #1(A:111:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.879 / q_NPA : 1.918

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	113	LYS	1	1.015	0.993	3.743	76.336	77.959	-0.004	-0.647	-0.971	-0.002
4	A	114	VAL	0	0.022	0.028	2.499	5.179	6.488	0.183	-0.590	-0.903	-0.007
5	A	115	HIS	0	0.052	0.033	5.032	5.555	5.680	-0.001	-0.010	-0.114	0.000
6	A	116	TYR	0	0.004	0.001	7.648	3.382	3.382	0.000	0.000	0.000	0.000
7	A	117	HIS	0	0.010	-0.002	5.675	5.827	5.827	0.000	0.000	0.000	0.000
8	A	118	VAL	0	0.024	0.021	9.155	3.588	3.588	0.000	0.000	0.000	0.000
9	A	119	ALA	0	0.030	0.011	11.362	3.345	3.345	0.000	0.000	0.000	0.000
10	A	120	ALA	0	-0.004	-0.003	12.820	2.812	2.812	0.000	0.000	0.000	0.000
11	A	121	ILE	0	0.019	0.018	13.898	2.447	2.447	0.000	0.000	0.000	0.000
12	A	122	ILE	0	-0.012	0.005	15.403	1.955	1.955	0.000	0.000	0.000	0.000
13	A	123	ASN	0	-0.010	-0.025	17.353	3.041	3.041	0.000	0.000	0.000	0.000
14	A	124	TYR	0	0.038	0.003	18.630	1.498	1.498	0.000	0.000	0.000	0.000
15	A	125	LEU	0	0.034	0.021	20.387	1.389	1.389	0.000	0.000	0.000	0.000
16	A	126	GLY	0	0.025	0.007	22.134	1.187	1.187	0.000	0.000	0.000	0.000
17	A	127	HIS	1	0.921	0.974	22.503	25.889	25.889	0.000	0.000	0.000	0.000
18	A	128	CYS	0	-0.027	-0.005	24.201	1.027	1.027	0.000	0.000	0.000	0.000
19	A	129	ILE	0	-0.002	0.003	25.869	0.925	0.925	0.000	0.000	0.000	0.000
20	A	130	SER	0	-0.016	-0.035	27.347	1.091	1.091	0.000	0.000	0.000	0.000
21	A	131	LEU	0	-0.020	-0.002	29.293	0.659	0.659	0.000	0.000	0.000	0.000
22	A	132	VAL	0	0.023	0.015	31.105	0.720	0.720	0.000	0.000	0.000	0.000
23	A	133	ALA	0	-0.004	0.004	32.540	0.635	0.635	0.000	0.000	0.000	0.000
24	A	134	LEU	0	-0.026	-0.010	32.049	0.590	0.590	0.000	0.000	0.000	0.000
25	A	135	LEU	0	0.014	0.007	34.164	0.590	0.590	0.000	0.000	0.000	0.000
26	A	136	VAL	0	0.008	0.009	37.001	0.560	0.560	0.000	0.000	0.000	0.000
27	A	137	ALA	0	0.032	0.011	38.320	0.481	0.481	0.000	0.000	0.000	0.000
28	A	138	PHE	0	-0.015	-0.011	39.364	0.447	0.447	0.000	0.000	0.000	0.000
29	A	139	VAL	0	0.015	0.005	41.177	0.446	0.446	0.000	0.000	0.000	0.000
30	A	140	LEU	0	-0.044	-0.025	42.365	0.460	0.460	0.000	0.000	0.000	0.000
31	A	141	PHE	0	-0.047	-0.033	42.240	0.415	0.415	0.000	0.000	0.000	0.000
32	A	142	LEU	0	-0.036	-0.017	44.361	0.344	0.344	0.000	0.000	0.000	0.000
33	A	143	ARG	1	0.956	0.996	47.253	12.797	12.797	0.000	0.000	0.000	0.000
34	A	144	ALA	0	0.008	0.018	49.079	0.323	0.323	0.000	0.000	0.000	0.000
35	A	145	ARG	1	0.997	0.976	50.971	10.823	10.823	0.000	0.000	0.000	0.000
36	A	146	SER	0	0.020	-0.002	50.855	0.217	0.217	0.000	0.000	0.000	0.000
37	A	147	ILE	0	0.040	0.041	47.958	0.010	0.010	0.000	0.000	0.000	0.000
38	A	148	ARG	1	0.949	0.978	51.145	10.695	10.695	0.000	0.000	0.000	0.000
39	A	149	CYS	0	-0.070	-0.016	52.630	0.218	0.218	0.000	0.000	0.000	0.000
40	A	150	LEU	0	0.036	0.017	50.721	-0.212	-0.212	0.000	0.000	0.000	0.000
41	A	151	ARG	1	0.884	0.919	49.205	11.317	11.317	0.000	0.000	0.000	0.000
42	A	152	ASN	0	0.013	-0.009	47.156	-0.477	-0.477	0.000	0.000	0.000	0.000
43	A	153	ILE	0	0.015	0.028	46.561	-0.249	-0.249	0.000	0.000	0.000	0.000
44	A	154	ILE	0	-0.012	0.012	44.155	-0.270	-0.270	0.000	0.000	0.000	0.000
45	A	155	HIS	1	0.857	0.914	42.804	13.478	13.478	0.000	0.000	0.000	0.000
46	A	156	ALA	0	0.041	0.022	41.707	-0.388	-0.388	0.000	0.000	0.000	0.000
47	A	157	ASN	0	-0.023	-0.021	41.550	-0.391	-0.391	0.000	0.000	0.000	0.000
48	A	158	LEU	0	0.009	0.011	37.821	-0.379	-0.379	0.000	0.000	0.000	0.000
49	A	159	ILE	0	0.001	-0.003	37.283	-0.514	-0.514	0.000	0.000	0.000	0.000
50	A	160	ALA	0	0.007	0.007	36.660	-0.448	-0.448	0.000	0.000	0.000	0.000
51	A	161	ALA	0	0.002	0.005	36.545	-0.351	-0.351	0.000	0.000	0.000	0.000
52	A	162	PHE	0	0.022	-0.002	31.727	-0.660	-0.660	0.000	0.000	0.000	0.000
53	A	163	ILE	0	-0.016	-0.001	32.043	-0.666	-0.666	0.000	0.000	0.000	0.000
54	A	164	LEU	0	0.008	0.014	32.470	-0.518	-0.518	0.000	0.000	0.000	0.000
55	A	165	ARG	1	0.903	0.974	26.356	21.148	21.148	0.000	0.000	0.000	0.000
56	A	166	ASN	0	-0.033	-0.022	27.159	-1.451	-1.451	0.000	0.000	0.000	0.000
57	A	167	ALA	0	0.022	0.005	27.719	-0.661	-0.661	0.000	0.000	0.000	0.000
58	A	168	THR	0	-0.016	-0.032	28.162	-0.315	-0.315	0.000	0.000	0.000	0.000
59	A	169	TRP	0	0.004	0.012	19.438	-0.382	-0.382	0.000	0.000	0.000	0.000
60	A	170	PHE	0	0.009	-0.004	23.689	-0.988	-0.988	0.000	0.000	0.000	0.000
61	A	171	VAL	0	-0.013	0.003	24.565	-0.396	-0.396	0.000	0.000	0.000	0.000
62	A	172	VAL	0	-0.003	-0.011	21.380	-0.476	-0.476	0.000	0.000	0.000	0.000
63	A	173	GLN	0	-0.045	-0.031	17.136	-1.006	-1.006	0.000	0.000	0.000	0.000
64	A	174	LEU	0	-0.047	-0.013	19.998	-1.034	-1.034	0.000	0.000	0.000	0.000
65	A	175	THR	0	-0.036	-0.018	22.584	0.801	0.801	0.000	0.000	0.000	0.000
66	A	176	MET	0	-0.035	-0.001	19.679	0.271	0.271	0.000	0.000	0.000	0.000
67	A	177	SER	0	-0.003	-0.017	16.960	-0.849	-0.849	0.000	0.000	0.000	0.000
68	A	178	PRO	0	-0.005	-0.021	13.984	0.990	0.990	0.000	0.000	0.000	0.000
69	A	179	GLU	-1	-0.819	-0.894	16.484	-32.607	-32.607	0.000	0.000	0.000	0.000
70	A	180	VAL	0	0.005	0.006	19.873	1.283	1.283	0.000	0.000	0.000	0.000
71	A	181	HIS	0	0.034	0.003	18.460	1.546	1.546	0.000	0.000	0.000	0.000
72	A	182	GLN	0	-0.043	-0.024	19.658	0.253	0.253	0.000	0.000	0.000	0.000
73	A	183	SER	0	-0.027	0.006	22.429	1.015	1.015	0.000	0.000	0.000	0.000
74	A	184	ASN	0	0.069	0.036	25.811	-0.365	-0.365	0.000	0.000	0.000	0.000
75	A	185	VAL	0	0.027	0.008	26.790	1.136	1.136	0.000	0.000	0.000	0.000
76	A	186	GLY	0	-0.006	-0.004	29.468	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	187	TRP	0	0.050	0.010	26.051	0.090	0.090	0.000	0.000	0.000	0.000
78	A	188	CYS	0	0.066	0.042	23.116	-0.535	-0.535	0.000	0.000	0.000	0.000
79	A	189	ARG	1	0.902	0.952	27.630	19.305	19.305	0.000	0.000	0.000	0.000
80	A	190	LEU	0	-0.015	0.005	29.458	0.071	0.071	0.000	0.000	0.000	0.000
81	A	191	VAL	0	0.023	0.017	26.426	0.290	0.290	0.000	0.000	0.000	0.000
82	A	192	THR	0	-0.015	-0.017	25.818	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	193	ALA	0	-0.010	-0.006	27.794	0.136	0.136	0.000	0.000	0.000	0.000
84	A	194	ALA	0	0.011	0.011	31.389	0.387	0.387	0.000	0.000	0.000	0.000
85	A	195	TYR	0	0.046	0.013	23.936	0.373	0.373	0.000	0.000	0.000	0.000
86	A	196	ASN	0	0.006	-0.001	27.430	-0.326	-0.326	0.000	0.000	0.000	0.000
87	A	197	TYR	0	-0.003	-0.006	30.533	0.296	0.296	0.000	0.000	0.000	0.000
88	A	198	PHE	0	0.037	0.014	31.846	0.476	0.476	0.000	0.000	0.000	0.000
89	A	199	HIS	0	-0.010	0.024	27.105	0.077	0.077	0.000	0.000	0.000	0.000
90	A	200	VAL	0	0.038	0.017	31.743	0.168	0.168	0.000	0.000	0.000	0.000
91	A	201	THR	0	-0.039	-0.025	34.948	0.520	0.520	0.000	0.000	0.000	0.000
92	A	202	ASN	0	-0.010	-0.009	32.056	0.604	0.604	0.000	0.000	0.000	0.000
93	A	203	PHE	0	-0.007	0.006	31.357	0.338	0.338	0.000	0.000	0.000	0.000
94	A	204	PHE	0	0.018	0.000	36.434	0.451	0.451	0.000	0.000	0.000	0.000
95	A	205	TRP	0	0.015	0.003	39.145	0.664	0.664	0.000	0.000	0.000	0.000
96	A	206	MET	0	-0.006	0.003	35.474	0.456	0.456	0.000	0.000	0.000	0.000
97	A	207	PHE	0	0.009	0.009	39.488	0.326	0.326	0.000	0.000	0.000	0.000
98	A	208	GLY	0	0.011	0.009	42.010	0.412	0.412	0.000	0.000	0.000	0.000
99	A	209	GLU	-1	-0.811	-0.906	41.294	-13.953	-13.953	0.000	0.000	0.000	0.000
100	A	210	GLY	0	0.010	0.015	43.059	0.262	0.262	0.000	0.000	0.000	0.000
101	A	211	CYS	0	-0.039	-0.020	44.197	0.365	0.365	0.000	0.000	0.000	0.000
102	A	212	TYR	0	-0.005	-0.001	47.232	0.404	0.404	0.000	0.000	0.000	0.000
103	A	213	LEU	0	0.024	0.013	44.641	0.285	0.285	0.000	0.000	0.000	0.000
104	A	214	HIS	0	0.036	0.004	47.796	0.115	0.115	0.000	0.000	0.000	0.000
105	A	215	THR	0	-0.058	-0.055	49.446	0.303	0.303	0.000	0.000	0.000	0.000
106	A	216	ALA	0	-0.012	0.005	51.340	0.265	0.265	0.000	0.000	0.000	0.000
107	A	217	ILE	0	-0.003	0.011	49.112	0.138	0.138	0.000	0.000	0.000	0.000
108	A	218	VAL	0	-0.041	-0.017	51.506	0.182	0.182	0.000	0.000	0.000	0.000
109	A	219	LEU	0	-0.068	-0.038	53.856	0.182	0.182	0.000	0.000	0.000	0.000
110	A	220	THR	0	-0.002	-0.005	55.980	0.201	0.201	0.000	0.000	0.000	0.000
111	A	1002	ASN	0	0.026	0.019	58.163	0.151	0.151	0.000	0.000	0.000	0.000
112	A	1003	ILE	0	0.054	0.010	61.084	0.065	0.065	0.000	0.000	0.000	0.000
113	A	1004	PHE	0	0.077	0.045	62.316	0.132	0.132	0.000	0.000	0.000	0.000
114	A	1005	GLU	-1	-0.821	-0.892	59.356	-10.462	-10.462	0.000	0.000	0.000	0.000
115	A	1006	MET	0	-0.046	0.016	62.728	0.066	0.066	0.000	0.000	0.000	0.000
116	A	1007	LEU	0	0.019	0.013	64.887	0.083	0.083	0.000	0.000	0.000	0.000
117	A	1008	ARG	1	0.778	0.867	60.326	10.392	10.392	0.000	0.000	0.000	0.000
118	A	1009	ILE	0	-0.073	-0.031	61.741	0.009	0.009	0.000	0.000	0.000	0.000
119	A	1010	ASP	-1	-0.760	-0.852	66.234	-9.194	-9.194	0.000	0.000	0.000	0.000
120	A	1011	GLU	-1	-0.883	-0.943	69.672	-8.598	-8.598	0.000	0.000	0.000	0.000
121	A	1012	GLY	0	-0.019	0.015	68.849	0.085	0.085	0.000	0.000	0.000	0.000
122	A	1013	LEU	0	-0.029	-0.023	65.468	0.044	0.044	0.000	0.000	0.000	0.000
123	A	1014	ARG	1	0.848	0.933	68.984	8.541	8.541	0.000	0.000	0.000	0.000
124	A	1015	LEU	0	0.031	0.009	65.601	0.051	0.051	0.000	0.000	0.000	0.000
125	A	1016	LYS	1	0.956	0.996	69.960	8.394	8.394	0.000	0.000	0.000	0.000
126	A	1017	ILE	0	-0.002	0.006	73.470	0.018	0.018	0.000	0.000	0.000	0.000
127	A	1018	TYR	0	-0.032	-0.024	74.766	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	1019	LYS	1	0.950	0.978	78.749	7.473	7.473	0.000	0.000	0.000	0.000
129	A	1020	ASP	-1	-0.798	-0.898	81.026	-7.754	-7.754	0.000	0.000	0.000	0.000
130	A	1021	THR	0	-0.008	-0.025	82.078	0.026	0.026	0.000	0.000	0.000	0.000
131	A	1022	GLU	-1	-0.943	-0.965	84.543	-7.270	-7.270	0.000	0.000	0.000	0.000
132	A	1023	GLY	0	-0.028	0.003	85.670	0.094	0.094	0.000	0.000	0.000	0.000
133	A	1024	TYR	0	-0.048	-0.035	84.190	0.053	0.053	0.000	0.000	0.000	0.000
134	A	1025	TYR	0	-0.057	-0.044	81.245	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	1026	THR	0	0.019	0.011	76.574	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1027	ILE	0	-0.019	-0.015	72.706	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	1028	GLY	0	0.043	0.022	70.452	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	1029	ILE	0	-0.040	-0.021	66.781	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	1030	GLY	0	0.015	0.009	71.382	0.019	0.019	0.000	0.000	0.000	0.000
140	A	1031	HIS	0	-0.019	-0.013	73.836	0.151	0.151	0.000	0.000	0.000	0.000
141	A	1032	LEU	0	-0.020	-0.018	75.772	0.041	0.041	0.000	0.000	0.000	0.000
142	A	1033	LEU	0	-0.009	0.002	76.606	0.022	0.022	0.000	0.000	0.000	0.000
143	A	1034	THR	0	0.010	-0.004	80.323	0.086	0.086	0.000	0.000	0.000	0.000
144	A	1035	LYS	1	0.955	0.986	84.170	7.347	7.347	0.000	0.000	0.000	0.000
145	A	1036	SER	0	0.004	0.015	87.260	0.083	0.083	0.000	0.000	0.000	0.000
146	A	1037	PRO	0	0.065	0.012	87.534	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	1038	SER	0	0.002	0.020	88.099	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	1039	LEU	0	0.055	0.022	80.569	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	1040	SER	0	0.006	-0.015	82.897	-0.120	-0.120	0.000	0.000	0.000	0.000
150	A	1041	VAL	0	0.021	0.019	83.844	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	1042	ALA	0	0.004	-0.002	81.251	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	1043	LYS	1	0.908	0.957	78.726	7.923	7.923	0.000	0.000	0.000	0.000
153	A	1044	SER	0	0.064	0.048	78.969	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	1045	GLU	-1	-0.859	-0.934	79.929	-7.884	-7.884	0.000	0.000	0.000	0.000
155	A	1046	LEU	0	-0.012	0.001	73.556	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	1047	ASP	-1	-0.791	-0.877	75.142	-8.489	-8.489	0.000	0.000	0.000	0.000
157	A	1048	LYS	1	0.881	0.940	75.231	7.910	7.910	0.000	0.000	0.000	0.000
158	A	1049	ALA	0	-0.056	-0.022	75.108	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	1050	ILE	0	-0.073	-0.038	69.627	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	1051	GLY	0	0.010	0.018	70.799	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	1052	ARG	1	0.791	0.870	68.321	9.158	9.158	0.000	0.000	0.000	0.000
162	A	1053	ASN	0	0.002	-0.003	71.897	0.071	0.071	0.000	0.000	0.000	0.000
163	A	1054	SER	0	0.009	-0.018	72.326	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	1055	ASN	0	-0.017	-0.008	73.336	0.042	0.042	0.000	0.000	0.000	0.000
165	A	1056	GLY	0	-0.034	-0.020	75.836	0.079	0.079	0.000	0.000	0.000	0.000
166	A	1057	VAL	0	-0.052	-0.036	69.676	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	1058	ILE	0	0.000	0.003	69.205	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	1059	THR	0	0.010	-0.023	63.734	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	1060	LYS	1	0.963	0.955	60.738	10.419	10.419	0.000	0.000	0.000	0.000
170	A	1061	ASP	-1	-0.868	-0.925	60.601	-10.407	-10.407	0.000	0.000	0.000	0.000
171	A	1062	GLU	-1	-0.772	-0.850	63.332	-9.364	-9.364	0.000	0.000	0.000	0.000
172	A	1063	ALA	0	0.008	0.003	66.925	0.124	0.124	0.000	0.000	0.000	0.000
173	A	1064	GLU	-1	-0.962	-0.975	61.749	-10.203	-10.203	0.000	0.000	0.000	0.000
174	A	1065	LYS	1	0.914	0.946	63.990	9.863	9.863	0.000	0.000	0.000	0.000
175	A	1066	LEU	0	-0.004	0.015	67.694	0.073	0.073	0.000	0.000	0.000	0.000
176	A	1067	PHE	0	0.069	0.034	67.254	0.037	0.037	0.000	0.000	0.000	0.000
177	A	1068	ASN	0	-0.025	-0.034	64.599	0.072	0.072	0.000	0.000	0.000	0.000
178	A	1069	GLN	0	0.006	0.015	69.125	0.155	0.155	0.000	0.000	0.000	0.000
179	A	1070	ASP	-1	-0.821	-0.891	72.502	-8.470	-8.470	0.000	0.000	0.000	0.000
180	A	1071	VAL	0	-0.037	-0.018	68.978	0.089	0.089	0.000	0.000	0.000	0.000
181	A	1072	ASP	-1	-0.896	-0.944	70.950	-8.943	-8.943	0.000	0.000	0.000	0.000
182	A	1073	ALA	0	-0.094	-0.049	73.398	0.126	0.126	0.000	0.000	0.000	0.000
183	A	1074	ALA	0	0.026	0.013	74.713	0.116	0.116	0.000	0.000	0.000	0.000
184	A	1075	VAL	0	-0.023	-0.016	71.798	0.082	0.082	0.000	0.000	0.000	0.000
185	A	1076	ARG	1	0.943	0.962	75.262	8.271	8.271	0.000	0.000	0.000	0.000
186	A	1077	GLY	0	-0.008	0.014	78.152	0.108	0.108	0.000	0.000	0.000	0.000
187	A	1078	ILE	0	0.024	-0.009	75.590	0.088	0.088	0.000	0.000	0.000	0.000
188	A	1079	LEU	0	-0.026	-0.026	74.956	0.061	0.061	0.000	0.000	0.000	0.000
189	A	1080	ARG	1	0.930	0.972	79.298	7.750	7.750	0.000	0.000	0.000	0.000
190	A	1081	ASN	0	-0.029	-0.009	82.275	0.132	0.132	0.000	0.000	0.000	0.000
191	A	1082	ALA	0	0.055	0.016	82.983	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	1083	LYS	1	0.885	0.942	84.225	7.302	7.302	0.000	0.000	0.000	0.000
193	A	1084	LEU	0	-0.044	-0.011	79.392	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	1085	LYS	1	0.942	0.985	78.657	7.924	7.924	0.000	0.000	0.000	0.000
195	A	1086	PRO	0	-0.009	-0.011	77.993	-0.118	-0.118	0.000	0.000	0.000	0.000
196	A	1087	VAL	0	-0.026	-0.002	75.923	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	1088	TYR	0	0.056	0.030	71.773	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	1089	ASP	-1	-0.813	-0.901	73.083	-8.527	-8.527	0.000	0.000	0.000	0.000
199	A	1090	SER	0	-0.091	-0.051	72.635	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	1091	LEU	0	-0.054	-0.027	70.427	-0.111	-0.111	0.000	0.000	0.000	0.000
201	A	1092	ASP	-1	-0.773	-0.878	65.052	-9.634	-9.634	0.000	0.000	0.000	0.000
202	A	1093	ALA	0	0.021	-0.010	63.505	0.080	0.080	0.000	0.000	0.000	0.000
203	A	1094	VAL	0	0.009	0.037	61.832	0.059	0.059	0.000	0.000	0.000	0.000
204	A	1095	ARG	1	0.858	0.909	65.082	9.589	9.589	0.000	0.000	0.000	0.000
205	A	1096	ARG	1	0.860	0.936	68.564	9.195	9.195	0.000	0.000	0.000	0.000
206	A	1097	SER	0	0.015	0.004	66.180	0.099	0.099	0.000	0.000	0.000	0.000
207	A	1098	ALA	0	0.003	0.006	68.464	0.075	0.075	0.000	0.000	0.000	0.000
208	A	1099	LEU	0	-0.016	-0.017	70.138	0.120	0.120	0.000	0.000	0.000	0.000
209	A	1100	ILE	0	0.006	0.000	70.267	0.120	0.120	0.000	0.000	0.000	0.000
210	A	1101	ASN	0	-0.029	-0.032	68.926	0.210	0.210	0.000	0.000	0.000	0.000
211	A	1102	MET	0	-0.017	-0.011	72.357	0.070	0.070	0.000	0.000	0.000	0.000
212	A	1103	VAL	0	-0.024	-0.020	75.719	0.124	0.124	0.000	0.000	0.000	0.000
213	A	1104	PHE	0	0.019	0.011	71.435	0.102	0.102	0.000	0.000	0.000	0.000
214	A	1105	GLN	0	-0.008	0.011	76.203	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	1106	MET	0	-0.060	-0.033	78.009	0.083	0.083	0.000	0.000	0.000	0.000
216	A	1107	GLY	0	0.086	0.056	80.401	0.126	0.126	0.000	0.000	0.000	0.000
217	A	1108	GLU	-1	-0.853	-0.940	80.961	-7.804	-7.804	0.000	0.000	0.000	0.000
218	A	1109	THR	0	0.001	-0.013	82.536	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	1110	GLY	0	0.030	0.031	84.027	0.058	0.058	0.000	0.000	0.000	0.000
220	A	1111	VAL	0	-0.017	-0.006	78.605	0.006	0.006	0.000	0.000	0.000	0.000
221	A	1112	ALA	0	-0.001	-0.010	81.662	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	1113	GLY	0	0.027	0.023	84.222	0.092	0.092	0.000	0.000	0.000	0.000
223	A	1114	PHE	0	-0.003	-0.007	81.203	0.054	0.054	0.000	0.000	0.000	0.000
224	A	1115	THR	0	0.014	0.015	83.917	0.043	0.043	0.000	0.000	0.000	0.000
225	A	1116	ASN	0	0.016	-0.011	82.754	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	1117	SER	0	0.033	0.002	78.495	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	1118	LEU	0	0.022	0.020	77.970	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	1119	ARG	1	0.959	0.990	78.398	7.570	7.570	0.000	0.000	0.000	0.000
229	A	1120	MET	0	-0.035	0.003	76.793	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	1121	LEU	0	0.003	0.008	72.663	-0.107	-0.107	0.000	0.000	0.000	0.000
231	A	1122	GLN	0	-0.012	0.002	73.982	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	1123	GLN	0	-0.014	-0.013	75.350	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	1124	LYS	1	0.930	0.979	69.855	8.846	8.846	0.000	0.000	0.000	0.000
234	A	1125	ARG	1	0.828	0.902	71.731	7.989	7.989	0.000	0.000	0.000	0.000
235	A	1126	TRP	0	0.026	0.007	67.916	0.117	0.117	0.000	0.000	0.000	0.000
236	A	1127	ASP	-1	-0.795	-0.906	69.399	-9.131	-9.131	0.000	0.000	0.000	0.000
237	A	1128	GLU	-1	-0.802	-0.883	72.077	-8.106	-8.106	0.000	0.000	0.000	0.000
238	A	1129	ALA	0	0.030	0.006	74.043	0.107	0.107	0.000	0.000	0.000	0.000
239	A	1130	ALA	0	-0.020	-0.011	71.804	0.063	0.063	0.000	0.000	0.000	0.000
240	A	1131	VAL	0	0.031	0.008	73.905	0.063	0.063	0.000	0.000	0.000	0.000
241	A	1132	ASN	0	-0.019	-0.012	76.420	0.166	0.166	0.000	0.000	0.000	0.000
242	A	1133	LEU	0	-0.004	0.003	74.591	0.093	0.093	0.000	0.000	0.000	0.000
243	A	1134	ALA	0	-0.002	0.011	75.657	0.041	0.041	0.000	0.000	0.000	0.000
244	A	1135	LYS	1	0.871	0.928	77.440	7.924	7.924	0.000	0.000	0.000	0.000
245	A	1136	SER	0	-0.033	-0.010	79.194	0.111	0.111	0.000	0.000	0.000	0.000
246	A	1137	ARG	1	1.011	0.983	81.324	7.247	7.247	0.000	0.000	0.000	0.000
247	A	1138	TRP	0	0.038	0.005	74.115	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	1139	TYR	0	0.017	-0.002	73.658	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	1140	ASN	0	-0.009	-0.020	77.967	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	1141	GLN	0	-0.010	0.014	80.610	0.028	0.028	0.000	0.000	0.000	0.000
251	A	1142	THR	0	-0.038	-0.017	76.005	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	1143	PRO	0	0.058	0.036	74.512	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	1144	ASN	0	-0.003	-0.016	70.128	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	1145	ARG	1	0.880	0.946	70.275	8.594	8.594	0.000	0.000	0.000	0.000
255	A	1146	ALA	0	0.012	0.029	71.277	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	1147	LYS	1	0.926	0.957	69.292	8.870	8.870	0.000	0.000	0.000	0.000
257	A	1148	ARG	1	0.824	0.914	65.539	9.440	9.440	0.000	0.000	0.000	0.000
258	A	1149	VAL	0	0.051	0.050	67.603	-0.101	-0.101	0.000	0.000	0.000	0.000
259	A	1150	ILE	0	-0.023	-0.005	69.853	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	1151	ALA	0	-0.015	-0.009	65.759	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	1152	THR	0	-0.014	-0.006	64.886	-0.156	-0.156	0.000	0.000	0.000	0.000
262	A	1153	PHE	0	0.011	-0.014	66.421	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	1154	ARG	1	0.829	0.923	65.334	9.435	9.435	0.000	0.000	0.000	0.000
264	A	1155	THR	0	-0.043	-0.045	62.447	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	1156	GLY	0	-0.010	0.003	63.266	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	1157	THR	0	-0.047	-0.049	58.789	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	1158	TRP	0	0.036	-0.013	58.966	0.244	0.244	0.000	0.000	0.000	0.000
268	A	1159	ASP	-1	-0.811	-0.868	57.456	-11.036	-11.036	0.000	0.000	0.000	0.000
269	A	1160	ALA	0	-0.029	0.005	59.756	-0.077	-0.077	0.000	0.000	0.000	0.000
270	A	1161	TYR	0	-0.022	-0.048	61.791	0.050	0.050	0.000	0.000	0.000	0.000
271	A	222	LEU	0	0.010	0.018	54.031	-0.068	-0.068	0.000	0.000	0.000	0.000
272	A	223	THR	0	-0.091	-0.074	56.012	-0.179	-0.179	0.000	0.000	0.000	0.000
273	A	224	ASP	-1	-0.839	-0.885	58.387	-9.881	-9.881	0.000	0.000	0.000	0.000
274	A	225	ARG	1	0.982	0.982	54.016	11.370	11.370	0.000	0.000	0.000	0.000
275	A	226	LEU	0	-0.012	0.003	52.275	-0.144	-0.144	0.000	0.000	0.000	0.000
276	A	227	ARG	1	0.855	0.898	54.266	10.828	10.828	0.000	0.000	0.000	0.000
277	A	228	ALA	0	0.056	0.017	51.133	-0.175	-0.175	0.000	0.000	0.000	0.000
278	A	229	TRP	0	0.070	0.026	50.208	-0.304	-0.304	0.000	0.000	0.000	0.000
279	A	230	MET	0	0.004	0.020	50.392	-0.134	-0.134	0.000	0.000	0.000	0.000
280	A	231	PHE	0	0.022	0.012	46.607	-0.195	-0.195	0.000	0.000	0.000	0.000
281	A	232	ILE	0	0.015	0.017	45.890	-0.313	-0.313	0.000	0.000	0.000	0.000
282	A	233	CYS	0	-0.025	-0.017	45.670	-0.204	-0.204	0.000	0.000	0.000	0.000
283	A	234	ILE	0	-0.015	-0.013	43.790	-0.216	-0.216	0.000	0.000	0.000	0.000
284	A	235	GLY	0	0.028	0.003	41.967	-0.319	-0.319	0.000	0.000	0.000	0.000
285	A	236	TRP	0	-0.016	-0.023	38.088	-0.532	-0.532	0.000	0.000	0.000	0.000
286	A	237	GLY	0	0.015	0.020	41.830	-0.180	-0.180	0.000	0.000	0.000	0.000
287	A	238	VAL	0	-0.002	-0.006	41.968	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	239	PRO	0	-0.003	-0.009	37.696	-0.169	-0.169	0.000	0.000	0.000	0.000
289	A	240	PHE	0	0.024	0.024	38.178	-0.388	-0.388	0.000	0.000	0.000	0.000
290	A	241	PRO	0	0.019	-0.002	39.428	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	242	ILE	0	-0.005	0.017	35.976	-0.193	-0.193	0.000	0.000	0.000	0.000
292	A	243	ILE	0	-0.007	-0.001	32.962	-0.397	-0.397	0.000	0.000	0.000	0.000
293	A	244	VAL	0	-0.004	0.007	35.741	-0.299	-0.299	0.000	0.000	0.000	0.000
294	A	245	ALA	0	0.023	0.011	37.919	-0.096	-0.096	0.000	0.000	0.000	0.000
295	A	246	TRP	0	-0.050	-0.041	27.893	-0.065	-0.065	0.000	0.000	0.000	0.000
296	A	247	ALA	0	0.011	0.006	33.284	-0.441	-0.441	0.000	0.000	0.000	0.000
297	A	248	ILE	0	-0.001	0.006	34.454	-0.196	-0.196	0.000	0.000	0.000	0.000
298	A	249	GLY	0	0.037	0.012	34.357	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	250	LYS	1	0.781	0.884	25.878	22.546	22.546	0.000	0.000	0.000	0.000
300	A	251	LEU	0	-0.034	-0.013	31.280	-0.363	-0.363	0.000	0.000	0.000	0.000
301	A	252	TYR	0	-0.026	-0.014	33.596	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	253	TYR	0	0.001	0.007	31.179	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	254	ASP	-1	-0.875	-0.935	25.757	-24.290	-24.290	0.000	0.000	0.000	0.000
304	A	255	ASN	0	0.025	0.030	28.125	-0.129	-0.129	0.000	0.000	0.000	0.000
305	A	256	GLU	-1	-0.850	-0.934	21.303	-27.304	-27.304	0.000	0.000	0.000	0.000
306	A	257	LYS	1	0.914	0.967	17.212	32.241	32.241	0.000	0.000	0.000	0.000
307	A	259	TRP	0	-0.030	-0.027	25.908	0.647	0.647	0.000	0.000	0.000	0.000
308	A	260	ALA	0	0.010	0.007	22.150	0.235	0.235	0.000	0.000	0.000	0.000
309	A	261	GLY	0	-0.040	-0.004	20.929	-1.488	-1.488	0.000	0.000	0.000	0.000
310	A	262	LYS	1	0.927	0.953	20.327	27.051	27.051	0.000	0.000	0.000	0.000
311	A	263	ARG	1	0.911	0.967	20.831	23.122	23.122	0.000	0.000	0.000	0.000
312	A	264	PRO	0	-0.011	0.016	20.436	0.975	0.975	0.000	0.000	0.000	0.000
313	A	265	GLY	0	0.003	-0.005	23.543	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	266	VAL	0	0.002	-0.007	26.312	0.864	0.864	0.000	0.000	0.000	0.000
315	A	267	TYR	0	0.001	-0.008	23.768	-0.886	-0.886	0.000	0.000	0.000	0.000
316	A	268	THR	0	0.057	0.027	28.416	0.600	0.600	0.000	0.000	0.000	0.000
317	A	269	ASP	-1	-0.811	-0.915	25.817	-22.290	-22.290	0.000	0.000	0.000	0.000
318	A	270	TYR	0	0.012	0.004	27.514	0.423	0.423	0.000	0.000	0.000	0.000
319	A	271	ILE	0	-0.002	0.011	31.840	0.506	0.506	0.000	0.000	0.000	0.000
320	A	272	TYR	0	-0.026	-0.034	27.652	0.393	0.393	0.000	0.000	0.000	0.000
321	A	273	GLN	0	0.016	-0.012	26.297	0.281	0.281	0.000	0.000	0.000	0.000
322	A	274	GLY	0	0.026	0.029	31.967	0.107	0.107	0.000	0.000	0.000	0.000
323	A	275	PRO	0	-0.010	-0.011	34.890	0.299	0.299	0.000	0.000	0.000	0.000
324	A	276	MET	0	-0.040	0.003	30.361	0.242	0.242	0.000	0.000	0.000	0.000
325	A	277	ALA	0	0.040	0.021	33.237	0.200	0.200	0.000	0.000	0.000	0.000
326	A	278	LEU	0	-0.003	0.004	35.074	0.311	0.311	0.000	0.000	0.000	0.000
327	A	279	VAL	0	-0.002	-0.004	38.186	0.387	0.387	0.000	0.000	0.000	0.000
328	A	280	LEU	0	-0.013	-0.005	33.619	0.289	0.289	0.000	0.000	0.000	0.000
329	A	281	LEU	0	0.015	0.013	37.640	0.237	0.237	0.000	0.000	0.000	0.000
330	A	282	ILE	0	-0.003	-0.009	39.527	0.366	0.366	0.000	0.000	0.000	0.000
331	A	283	ASN	0	0.026	0.005	39.662	0.653	0.653	0.000	0.000	0.000	0.000
332	A	284	PHE	0	0.020	0.008	35.144	0.158	0.158	0.000	0.000	0.000	0.000
333	A	285	ILE	0	-0.003	0.008	41.367	0.302	0.302	0.000	0.000	0.000	0.000
334	A	286	PHE	0	-0.049	-0.032	44.798	0.378	0.378	0.000	0.000	0.000	0.000
335	A	287	LEU	0	0.025	0.018	40.468	0.286	0.286	0.000	0.000	0.000	0.000
336	A	288	PHE	0	0.044	0.005	39.996	0.228	0.228	0.000	0.000	0.000	0.000
337	A	289	ASN	0	-0.004	0.013	45.679	0.499	0.499	0.000	0.000	0.000	0.000
338	A	290	ILE	0	0.047	0.018	46.433	0.294	0.294	0.000	0.000	0.000	0.000
339	A	291	VAL	0	0.002	0.004	45.024	0.252	0.252	0.000	0.000	0.000	0.000
340	A	292	ARG	1	0.931	0.970	48.411	12.034	12.034	0.000	0.000	0.000	0.000
341	A	293	ILE	0	-0.019	0.008	51.078	0.282	0.282	0.000	0.000	0.000	0.000
342	A	294	LEU	0	-0.005	-0.016	48.829	0.220	0.220	0.000	0.000	0.000	0.000
343	A	295	MET	0	-0.007	-0.011	48.114	0.257	0.257	0.000	0.000	0.000	0.000
344	A	296	THR	0	-0.068	-0.045	52.765	0.235	0.235	0.000	0.000	0.000	0.000
345	A	297	LYS	1	0.938	0.963	55.845	10.976	10.976	0.000	0.000	0.000	0.000
346	A	298	LEU	0	0.034	0.036	54.851	0.158	0.158	0.000	0.000	0.000	0.000
347	A	299	ARG	1	0.984	1.017	55.297	10.766	10.766	0.000	0.000	0.000	0.000
348	A	300	ALA	0	-0.038	-0.027	56.687	0.003	0.003	0.000	0.000	0.000	0.000
349	A	301	SER	0	-0.036	-0.014	58.198	0.132	0.132	0.000	0.000	0.000	0.000
350	A	302	THR	0	0.028	0.000	57.778	-0.217	-0.217	0.000	0.000	0.000	0.000
351	A	303	THR	0	0.029	0.022	58.797	0.094	0.094	0.000	0.000	0.000	0.000
352	A	304	SER	0	0.063	0.019	57.468	-0.115	-0.115	0.000	0.000	0.000	0.000
353	A	305	GLU	-1	-0.807	-0.890	55.600	-11.167	-11.167	0.000	0.000	0.000	0.000
354	A	306	THR	0	-0.022	-0.019	54.250	-0.236	-0.236	0.000	0.000	0.000	0.000
355	A	307	ILE	0	-0.017	-0.020	52.812	-0.278	-0.278	0.000	0.000	0.000	0.000
356	A	308	GLN	0	-0.026	0.004	50.970	-0.062	-0.062	0.000	0.000	0.000	0.000
357	A	309	ALA	0	0.066	0.031	49.681	-0.299	-0.299	0.000	0.000	0.000	0.000
358	A	310	ARG	1	0.890	0.936	48.673	11.388	11.388	0.000	0.000	0.000	0.000
359	A	311	LYS	1	0.880	0.953	46.821	12.008	12.008	0.000	0.000	0.000	0.000
360	A	312	ALA	0	0.077	0.043	45.227	-0.375	-0.375	0.000	0.000	0.000	0.000
361	A	313	VAL	0	0.008	0.011	43.979	-0.384	-0.384	0.000	0.000	0.000	0.000
362	A	314	LYS	1	0.946	0.976	42.821	13.079	13.079	0.000	0.000	0.000	0.000
363	A	315	ALA	0	0.027	0.021	40.640	-0.410	-0.410	0.000	0.000	0.000	0.000
364	A	316	THR	0	-0.025	-0.032	39.204	-0.448	-0.448	0.000	0.000	0.000	0.000
365	A	317	LEU	0	-0.021	-0.021	38.505	-0.379	-0.379	0.000	0.000	0.000	0.000
366	A	318	VAL	0	-0.022	-0.003	35.918	-0.391	-0.391	0.000	0.000	0.000	0.000
367	A	319	LEU	0	-0.002	-0.004	34.019	-0.563	-0.563	0.000	0.000	0.000	0.000
368	A	320	LEU	0	0.004	0.009	33.552	-0.548	-0.548	0.000	0.000	0.000	0.000
369	A	321	PRO	0	0.005	-0.007	31.669	-0.526	-0.526	0.000	0.000	0.000	0.000
370	A	322	LEU	0	-0.028	0.001	29.519	-0.718	-0.718	0.000	0.000	0.000	0.000
371	A	323	LEU	0	-0.016	-0.007	28.580	-0.642	-0.642	0.000	0.000	0.000	0.000
372	A	324	GLY	0	0.019	0.010	28.552	-0.586	-0.586	0.000	0.000	0.000	0.000
373	A	325	ILE	0	0.013	0.005	24.570	-0.338	-0.338	0.000	0.000	0.000	0.000
374	A	326	THR	0	0.022	0.012	22.939	-0.772	-0.772	0.000	0.000	0.000	0.000
375	A	327	TYR	0	-0.073	-0.064	23.930	-0.532	-0.532	0.000	0.000	0.000	0.000
376	A	328	MET	0	-0.034	-0.014	26.218	0.214	0.214	0.000	0.000	0.000	0.000
377	A	329	LEU	0	0.019	-0.004	20.941	-0.095	-0.095	0.000	0.000	0.000	0.000
378	A	330	ALA	0	-0.014	0.001	21.193	-0.935	-0.935	0.000	0.000	0.000	0.000
379	A	331	PHE	0	-0.071	-0.031	21.841	-0.331	-0.331	0.000	0.000	0.000	0.000
380	A	332	VAL	0	-0.028	-0.004	21.870	0.336	0.336	0.000	0.000	0.000	0.000
381	A	333	ASN	0	-0.014	0.000	16.263	0.560	0.560	0.000	0.000	0.000	0.000
382	A	334	PRO	0	-0.003	0.017	14.112	0.931	0.931	0.000	0.000	0.000	0.000
383	A	335	GLY	0	0.007	-0.007	15.831	-0.850	-0.850	0.000	0.000	0.000	0.000
384	A	336	GLU	-1	-0.833	-0.914	16.638	-31.902	-31.902	0.000	0.000	0.000	0.000
385	A	337	ASP	-1	-0.888	-0.934	10.864	-50.545	-50.545	0.000	0.000	0.000	0.000
386	A	338	GLU	-1	-0.846	-0.913	11.050	-38.744	-38.744	0.000	0.000	0.000	0.000
387	A	339	VAL	0	-0.049	-0.034	11.738	-3.358	-3.358	0.000	0.000	0.000	0.000
388	A	340	SER	0	-0.012	-0.028	13.857	-0.972	-0.972	0.000	0.000	0.000	0.000
389	A	341	ARG	1	0.854	0.916	7.902	56.606	56.606	0.000	0.000	0.000	0.000
390	A	342	VAL	0	-0.047	-0.023	10.005	-0.578	-0.578	0.000	0.000	0.000	0.000
391	A	343	VAL	0	0.018	0.003	12.468	1.167	1.167	0.000	0.000	0.000	0.000
392	A	344	PHE	0	0.017	0.011	15.584	0.657	0.657	0.000	0.000	0.000	0.000
393	A	345	ILE	0	-0.016	-0.011	11.843	0.815	0.815	0.000	0.000	0.000	0.000
394	A	346	TYR	0	-0.001	-0.020	10.302	-0.878	-0.878	0.000	0.000	0.000	0.000
395	A	347	PHE	0	-0.010	0.001	15.971	1.708	1.708	0.000	0.000	0.000	0.000
396	A	348	ASN	0	-0.010	-0.006	18.159	1.932	1.932	0.000	0.000	0.000	0.000
397	A	349	ALA	0	-0.001	0.001	16.715	1.173	1.173	0.000	0.000	0.000	0.000
398	A	350	PHE	0	-0.002	-0.009	18.849	1.280	1.280	0.000	0.000	0.000	0.000
399	A	351	LEU	0	0.011	0.008	21.485	1.193	1.193	0.000	0.000	0.000	0.000
400	A	352	GLU	-1	-0.869	-0.942	19.998	-27.848	-27.848	0.000	0.000	0.000	0.000
401	A	353	SER	0	-0.055	-0.007	21.730	1.217	1.217	0.000	0.000	0.000	0.000
402	A	354	PHE	0	0.015	0.015	23.840	0.894	0.894	0.000	0.000	0.000	0.000
403	A	355	GLN	0	-0.003	0.012	26.913	0.444	0.444	0.000	0.000	0.000	0.000
404	A	356	GLY	0	0.019	0.000	28.935	0.742	0.742	0.000	0.000	0.000	0.000
405	A	357	PHE	0	0.036	0.024	29.956	0.798	0.798	0.000	0.000	0.000	0.000
406	A	358	PHE	0	0.046	0.018	27.844	0.796	0.796	0.000	0.000	0.000	0.000
407	A	359	VAL	0	0.019	0.008	32.887	0.661	0.661	0.000	0.000	0.000	0.000
408	A	360	SER	0	-0.046	-0.027	34.503	0.622	0.622	0.000	0.000	0.000	0.000
409	A	361	VAL	0	0.029	0.013	35.315	0.597	0.597	0.000	0.000	0.000	0.000
410	A	362	PHE	0	-0.009	0.001	37.083	0.481	0.481	0.000	0.000	0.000	0.000
411	A	363	ALA	0	0.027	0.001	38.954	0.474	0.474	0.000	0.000	0.000	0.000
412	A	364	CYS	0	-0.056	-0.035	39.978	0.476	0.476	0.000	0.000	0.000	0.000
413	A	365	PHE	0	-0.002	0.006	41.453	0.418	0.418	0.000	0.000	0.000	0.000
414	A	366	LEU	0	-0.012	-0.008	43.186	0.410	0.410	0.000	0.000	0.000	0.000
415	A	367	ASN	0	-0.034	-0.016	45.357	0.387	0.387	0.000	0.000	0.000	0.000
416	A	368	SER	0	-0.061	-0.019	46.421	0.346	0.346	0.000	0.000	0.000	0.000
417	A	369	GLU	-1	-0.890	-0.972	47.128	-12.477	-12.477	0.000	0.000	0.000	0.000
418	A	370	VAL	0	-0.034	-0.002	48.861	0.304	0.304	0.000	0.000	0.000	0.000
419	A	371	ARG	1	0.862	0.904	51.400	11.195	11.195	0.000	0.000	0.000	0.000
420	A	372	SER	-1	-0.883	-0.913	51.069	-11.740	-11.740	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:111:LYS)