FMO DATABASE

FMODB ID: JLK59

Calculation Name: 3OE0-A-Xray372

Preferred Name: C-X-C chemokine receptor type 4

Target Type: SINGLE PROTEIN

Ligand Name: naphthalen-2-yl-3-alanine

ligand 3-letter code: ALN

PDB ID: 3OE0

Chain ID: A

ChEMBL ID: CHEMBL2107

UniProt ID: P61073

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7542057.794285
FMO2-HF: Nuclear repulsion	7367385.285606
FMO2-HF: Total energy	-174672.50868
FMO2-MP2: Total energy	-175184.806799

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:25:LYS)

Summations of interaction energy for fragment #1(A:25: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.
-29.409	-26.571	0.107	-1.265	-1.68	-0.007

Interaction energy analysis for fragmet #1(A:25:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.934

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	27	PRO	0	0.001	-0.006	3.077	-8.850	-6.285	0.110	-1.243	-1.432	-0.007
4	A	28	CYS	0	0.058	0.007	4.749	1.330	1.488	-0.002	-0.014	-0.142	0.000
5	A	29	PHE	0	0.051	0.034	6.766	2.060	2.060	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.919	0.966	10.283	18.923	18.923	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.886	-0.942	13.250	-16.257	-16.257	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.900	-0.939	16.799	-15.275	-15.275	0.000	0.000	0.000	0.000
9	A	33	ASN	0	-0.033	-0.024	19.567	0.871	0.871	0.000	0.000	0.000	0.000
10	A	34	ALA	0	0.076	0.025	22.388	0.293	0.293	0.000	0.000	0.000	0.000
11	A	35	ASN	0	0.042	0.006	25.947	0.323	0.323	0.000	0.000	0.000	0.000
12	A	36	PHE	0	-0.024	-0.001	23.097	0.413	0.413	0.000	0.000	0.000	0.000
13	A	37	ASN	0	0.108	0.037	22.771	0.158	0.158	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.852	0.917	26.435	10.710	10.710	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.016	-0.004	29.748	0.365	0.365	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.021	-0.019	27.404	0.266	0.266	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.058	0.031	25.021	0.291	0.291	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.046	0.041	29.621	0.258	0.258	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.018	0.035	32.699	0.427	0.427	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.018	-0.009	31.264	0.297	0.297	0.000	0.000	0.000	0.000
21	A	45	TYR	0	0.024	-0.001	27.228	0.212	0.212	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.016	-0.041	33.820	0.263	0.263	0.000	0.000	0.000	0.000
23	A	47	ILE	0	-0.022	-0.003	36.917	0.243	0.243	0.000	0.000	0.000	0.000
24	A	48	ILE	0	0.009	0.002	33.426	0.252	0.252	0.000	0.000	0.000	0.000
25	A	49	PHE	0	0.053	0.037	37.533	0.206	0.206	0.000	0.000	0.000	0.000
26	A	50	LEU	0	-0.009	0.004	38.952	0.215	0.215	0.000	0.000	0.000	0.000
27	A	51	THR	0	-0.045	-0.036	40.392	0.133	0.133	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.058	0.021	40.368	0.112	0.112	0.000	0.000	0.000	0.000
29	A	53	ILE	0	-0.088	-0.040	41.386	0.143	0.143	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.012	-0.010	43.221	0.168	0.168	0.000	0.000	0.000	0.000
31	A	55	GLY	0	0.018	0.014	45.138	0.131	0.131	0.000	0.000	0.000	0.000
32	A	56	ASN	0	0.072	0.020	40.976	0.177	0.177	0.000	0.000	0.000	0.000
33	A	57	GLY	0	0.042	0.035	45.158	0.103	0.103	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.011	-0.020	47.608	0.157	0.157	0.000	0.000	0.000	0.000
35	A	59	VAL	0	-0.025	-0.009	46.974	0.157	0.157	0.000	0.000	0.000	0.000
36	A	60	ILE	0	0.010	-0.008	45.446	0.105	0.105	0.000	0.000	0.000	0.000
37	A	61	LEU	0	-0.015	0.001	49.662	0.119	0.119	0.000	0.000	0.000	0.000
38	A	62	VAL	0	-0.054	-0.022	52.828	0.153	0.153	0.000	0.000	0.000	0.000
39	A	63	MET	0	-0.060	-0.026	50.914	0.180	0.180	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.019	0.025	52.620	0.015	0.015	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.016	-0.008	53.113	0.067	0.067	0.000	0.000	0.000	0.000
42	A	66	GLN	0	0.014	0.017	56.835	0.047	0.047	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.896	0.943	55.118	5.770	5.770	0.000	0.000	0.000	0.000
44	A	68	LYS	1	1.011	0.993	58.376	5.169	5.169	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.041	0.046	54.025	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	70	ARG	1	0.917	0.945	56.909	5.421	5.421	0.000	0.000	0.000	0.000
47	A	71	SER	0	-0.078	-0.044	53.521	0.023	0.023	0.000	0.000	0.000	0.000
48	A	72	MET	0	0.013	0.000	51.314	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	73	THR	0	0.019	0.005	47.931	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	74	ASP	-1	-0.818	-0.905	48.354	-6.293	-6.293	0.000	0.000	0.000	0.000
51	A	75	LYS	1	0.934	0.972	49.088	6.072	6.072	0.000	0.000	0.000	0.000
52	A	76	TYR	0	0.024	0.005	44.839	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	77	ARG	1	0.926	0.971	44.764	6.723	6.723	0.000	0.000	0.000	0.000
54	A	78	LEU	0	-0.008	0.013	45.522	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	79	HIS	0	0.014	0.007	43.330	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	80	LEU	0	-0.018	0.000	38.971	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	81	SER	0	0.017	-0.008	40.948	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.017	-0.005	42.629	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	83	ALA	0	-0.021	-0.014	38.094	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.852	-0.929	37.679	-8.451	-8.451	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.049	-0.013	38.556	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.001	-0.016	38.334	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	87	PHE	0	0.048	0.030	30.918	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	88	VAL	0	0.057	0.026	35.658	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	89	ILE	0	-0.068	-0.031	37.289	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.027	0.006	32.487	0.055	0.055	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.049	-0.027	32.406	-0.196	-0.196	0.000	0.000	0.000	0.000
68	A	92	PRO	0	0.002	-0.001	33.584	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	93	PHE	0	-0.043	-0.006	32.719	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	94	TRP	0	0.071	0.029	25.525	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	95	ALA	0	-0.032	-0.003	29.483	-0.284	-0.284	0.000	0.000	0.000	0.000
72	A	96	VAL	0	-0.021	-0.030	31.220	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.874	-0.942	26.355	-11.387	-11.387	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.000	0.017	26.749	-0.311	-0.311	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.060	-0.022	27.291	-0.205	-0.205	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.059	-0.027	29.503	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	101	ASN	0	0.096	0.043	28.544	-0.493	-0.493	0.000	0.000	0.000	0.000
78	A	102	TRP	0	0.017	0.025	28.217	0.230	0.230	0.000	0.000	0.000	0.000
79	A	103	TYR	0	-0.011	-0.020	30.070	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	104	PHE	0	-0.008	-0.004	32.579	0.289	0.289	0.000	0.000	0.000	0.000
81	A	105	GLY	0	0.057	0.036	33.440	0.136	0.136	0.000	0.000	0.000	0.000
82	A	106	ASN	0	0.084	0.020	29.083	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	107	PHE	0	-0.012	-0.001	31.673	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	108	LEU	0	0.031	0.001	33.977	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	109	CYS	0	-0.039	0.004	24.682	0.085	0.085	0.000	0.000	0.000	0.000
86	A	110	LYS	1	0.836	0.883	28.602	10.315	10.315	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.034	-0.013	30.629	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	112	VAL	0	0.026	0.015	29.037	0.092	0.092	0.000	0.000	0.000	0.000
89	A	113	HIS	0	-0.022	-0.014	23.845	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	114	VAL	0	0.008	0.008	28.785	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	115	ILE	0	-0.025	-0.010	31.462	0.036	0.036	0.000	0.000	0.000	0.000
92	A	116	TYR	0	-0.053	-0.026	25.590	0.332	0.332	0.000	0.000	0.000	0.000
93	A	117	THR	0	0.005	-0.010	28.271	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	118	VAL	0	-0.010	-0.009	29.937	0.147	0.147	0.000	0.000	0.000	0.000
95	A	119	ASN	0	-0.011	0.008	33.236	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	120	LEU	0	0.074	0.082	27.230	0.195	0.195	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.014	0.008	26.520	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	122	SER	0	-0.053	-0.060	32.537	0.288	0.288	0.000	0.000	0.000	0.000
99	A	123	SER	0	-0.058	-0.060	34.071	0.150	0.150	0.000	0.000	0.000	0.000
100	A	124	VAL	0	0.024	0.021	32.176	0.282	0.282	0.000	0.000	0.000	0.000
101	A	125	TRP	0	0.007	-0.010	32.564	0.498	0.498	0.000	0.000	0.000	0.000
102	A	126	ILE	0	-0.019	-0.015	37.023	0.294	0.294	0.000	0.000	0.000	0.000
103	A	127	LEU	0	-0.002	0.003	36.886	0.313	0.313	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.040	0.028	37.859	0.206	0.206	0.000	0.000	0.000	0.000
105	A	129	PHE	0	0.023	0.004	39.861	0.259	0.259	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.025	0.006	42.880	0.274	0.274	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.009	-0.021	41.484	0.174	0.174	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.064	0.016	42.236	0.162	0.162	0.000	0.000	0.000	0.000
109	A	133	ASP	-1	-0.808	-0.895	45.219	-6.167	-6.167	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.789	0.881	46.947	6.618	6.618	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.077	0.044	46.410	0.119	0.119	0.000	0.000	0.000	0.000
112	A	136	LEU	0	-0.002	-0.005	48.321	0.170	0.170	0.000	0.000	0.000	0.000
113	A	137	ALA	0	-0.079	-0.050	51.104	0.148	0.148	0.000	0.000	0.000	0.000
114	A	138	ILE	0	-0.010	-0.006	50.515	0.145	0.145	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.028	0.010	49.495	0.122	0.122	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.007	-0.005	51.395	0.016	0.016	0.000	0.000	0.000	0.000
117	A	141	ALA	0	-0.001	0.024	54.920	0.067	0.067	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.033	-0.010	57.187	0.029	0.029	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.014	-0.031	58.949	0.039	0.039	0.000	0.000	0.000	0.000
120	A	144	SER	0	0.040	0.020	54.105	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.001	-0.016	55.194	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.996	0.990	56.620	5.393	5.393	0.000	0.000	0.000	0.000
123	A	147	PRO	0	0.022	0.020	52.082	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.859	0.926	51.363	5.985	5.985	0.000	0.000	0.000	0.000
125	A	149	LYS	1	0.915	0.964	51.668	5.575	5.575	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.021	0.015	51.570	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.001	0.017	45.813	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.024	0.010	47.565	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.926	-0.988	49.177	-5.911	-5.911	0.000	0.000	0.000	0.000
130	A	154	LYS	1	0.923	0.957	49.632	5.984	5.984	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.033	0.013	44.366	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	156	VAL	0	0.017	0.022	43.631	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	157	TYR	0	-0.020	-0.021	42.831	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	158	VAL	0	0.002	-0.006	42.572	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	159	GLY	0	-0.019	-0.006	40.349	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	160	VAL	0	-0.027	0.003	38.405	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	161	TRP	0	0.013	-0.013	37.756	-0.223	-0.223	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.033	0.039	38.001	-0.177	-0.177	0.000	0.000	0.000	0.000
139	A	163	PRO	0	0.003	0.004	35.737	-0.156	-0.156	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.036	0.024	33.988	-0.288	-0.288	0.000	0.000	0.000	0.000
141	A	165	LEU	0	-0.033	-0.033	33.691	-0.194	-0.194	0.000	0.000	0.000	0.000
142	A	166	LEU	0	-0.014	0.003	34.408	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.024	-0.007	29.227	-0.245	-0.245	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.031	-0.019	29.277	-0.287	-0.287	0.000	0.000	0.000	0.000
145	A	169	ILE	0	-0.011	0.008	29.287	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	170	PRO	0	0.016	-0.016	25.059	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	171	ASP	-1	-0.795	-0.882	26.289	-11.564	-11.564	0.000	0.000	0.000	0.000
148	A	172	PHE	0	-0.009	-0.012	27.718	0.027	0.027	0.000	0.000	0.000	0.000
149	A	173	ILE	0	-0.037	-0.001	25.841	0.096	0.096	0.000	0.000	0.000	0.000
150	A	174	PHE	0	0.017	-0.017	22.557	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	175	ALA	0	-0.007	0.022	23.662	-0.410	-0.410	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.076	-0.033	24.699	0.979	0.979	0.000	0.000	0.000	0.000
153	A	177	VAL	0	0.032	0.017	24.760	-0.268	-0.268	0.000	0.000	0.000	0.000
154	A	178	SER	0	-0.031	-0.016	21.987	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-1.000	-0.996	23.987	-11.404	-11.404	0.000	0.000	0.000	0.000
156	A	180	ALA	0	0.005	-0.011	20.262	-0.484	-0.484	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.932	-0.959	21.293	-13.138	-13.138	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.921	-0.959	23.127	-10.470	-10.470	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.782	0.915	24.516	11.936	11.936	0.000	0.000	0.000	0.000
160	A	184	TYR	0	-0.038	-0.025	25.720	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	185	ILE	0	0.020	0.013	20.317	0.256	0.256	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.781	-0.881	19.813	-14.194	-14.194	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.851	0.911	21.270	13.478	13.478	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.021	0.022	15.623	-0.739	-0.739	0.000	0.000	0.000	0.000
165	A	190	TYR	0	-0.025	-0.020	17.630	0.672	0.672	0.000	0.000	0.000	0.000
166	A	191	PRO	0	-0.028	-0.013	17.613	-0.533	-0.533	0.000	0.000	0.000	0.000
167	A	192	ASN	0	0.027	0.002	13.375	-0.582	-0.582	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.784	-0.906	9.841	-24.890	-24.890	0.000	0.000	0.000	0.000
169	A	194	LEU	0	0.002	0.013	12.650	0.901	0.901	0.000	0.000	0.000	0.000
170	A	195	TRP	0	-0.015	-0.017	15.333	1.083	1.083	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.012	0.008	14.265	0.792	0.792	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.054	0.024	13.935	0.899	0.899	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.017	0.001	15.856	0.904	0.904	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.009	-0.013	19.381	0.882	0.882	0.000	0.000	0.000	0.000
175	A	200	GLN	0	0.047	0.037	15.553	0.085	0.085	0.000	0.000	0.000	0.000
176	A	201	PHE	0	0.015	0.014	19.407	0.506	0.506	0.000	0.000	0.000	0.000
177	A	202	GLN	0	-0.031	-0.034	20.903	0.513	0.513	0.000	0.000	0.000	0.000
178	A	203	HIS	0	-0.001	-0.002	22.366	0.473	0.473	0.000	0.000	0.000	0.000
179	A	204	ILE	0	0.047	0.025	19.898	0.639	0.639	0.000	0.000	0.000	0.000
180	A	205	MET	0	-0.037	-0.012	24.260	0.508	0.508	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.028	-0.023	26.635	0.526	0.526	0.000	0.000	0.000	0.000
182	A	207	GLY	0	0.040	0.025	27.602	0.445	0.445	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.011	0.001	25.830	0.362	0.362	0.000	0.000	0.000	0.000
184	A	209	ILE	0	0.019	0.013	25.212	0.449	0.449	0.000	0.000	0.000	0.000
185	A	210	LEU	0	-0.021	-0.007	29.193	0.393	0.393	0.000	0.000	0.000	0.000
186	A	211	PRO	0	0.013	0.021	31.169	0.387	0.387	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.041	0.009	32.628	0.320	0.320	0.000	0.000	0.000	0.000
188	A	213	ILE	0	0.017	0.017	31.426	0.339	0.339	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.019	0.009	34.945	0.342	0.342	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.010	-0.010	35.901	0.321	0.321	0.000	0.000	0.000	0.000
191	A	216	LEU	0	0.019	-0.008	34.844	0.293	0.293	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.019	-0.011	38.468	0.229	0.229	0.000	0.000	0.000	0.000
193	A	218	CYS	0	-0.066	-0.031	40.631	0.283	0.283	0.000	0.000	0.000	0.000
194	A	219	TYR	0	-0.038	-0.018	41.351	0.228	0.228	0.000	0.000	0.000	0.000
195	A	220	CYS	0	0.036	0.006	40.868	0.182	0.182	0.000	0.000	0.000	0.000
196	A	221	ILE	0	0.004	0.007	43.760	0.199	0.199	0.000	0.000	0.000	0.000
197	A	222	ILE	0	-0.008	-0.003	46.277	0.220	0.220	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.013	0.002	45.725	0.202	0.202	0.000	0.000	0.000	0.000
199	A	224	SER	0	0.020	0.016	48.285	0.180	0.180	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.926	0.972	49.977	5.933	5.933	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.102	-0.063	50.223	0.157	0.157	0.000	0.000	0.000	0.000
202	A	227	SER	0	-0.014	-0.009	52.562	0.138	0.138	0.000	0.000	0.000	0.000
203	A	228	HIS	0	0.065	0.042	54.336	0.088	0.088	0.000	0.000	0.000	0.000
204	A	1002	ASN	0	-0.030	-0.028	56.197	0.156	0.156	0.000	0.000	0.000	0.000
205	A	1003	ILE	0	-0.025	-0.004	55.596	0.123	0.123	0.000	0.000	0.000	0.000
206	A	1004	PHE	0	0.018	0.020	58.662	0.134	0.134	0.000	0.000	0.000	0.000
207	A	1005	GLU	-1	-0.856	-0.941	60.485	-5.037	-5.037	0.000	0.000	0.000	0.000
208	A	1006	MET	0	-0.102	-0.022	62.106	0.080	0.080	0.000	0.000	0.000	0.000
209	A	1007	LEU	0	0.009	-0.005	62.175	0.103	0.103	0.000	0.000	0.000	0.000
210	A	1008	ARG	1	0.908	0.968	64.521	5.029	5.029	0.000	0.000	0.000	0.000
211	A	1009	ILE	0	-0.051	-0.018	66.553	0.088	0.088	0.000	0.000	0.000	0.000
212	A	1010	ASP	-1	-0.807	-0.886	67.896	-4.650	-4.650	0.000	0.000	0.000	0.000
213	A	1011	GLU	-1	-0.908	-0.958	67.986	-4.636	-4.636	0.000	0.000	0.000	0.000
214	A	1012	GLY	0	0.005	0.020	69.314	0.056	0.056	0.000	0.000	0.000	0.000
215	A	1013	LEU	0	-0.022	-0.014	65.372	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	1014	ARG	1	0.894	0.958	68.658	4.404	4.404	0.000	0.000	0.000	0.000
217	A	1015	LEU	0	0.019	0.009	66.118	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	1016	LYS	1	0.936	0.972	69.500	4.363	4.363	0.000	0.000	0.000	0.000
219	A	1017	ILE	0	0.028	0.020	71.271	0.006	0.006	0.000	0.000	0.000	0.000
220	A	1018	TYR	0	-0.052	-0.023	73.101	0.085	0.085	0.000	0.000	0.000	0.000
221	A	1019	LYS	1	0.958	0.987	75.227	3.939	3.939	0.000	0.000	0.000	0.000
222	A	1020	ASP	-1	-0.838	-0.916	75.103	-4.246	-4.246	0.000	0.000	0.000	0.000
223	A	1021	THR	0	0.006	-0.023	77.726	0.029	0.029	0.000	0.000	0.000	0.000
224	A	1022	GLU	-1	-0.978	-0.977	77.183	-4.118	-4.118	0.000	0.000	0.000	0.000
225	A	1023	GLY	0	-0.067	-0.027	79.820	0.017	0.017	0.000	0.000	0.000	0.000
226	A	1024	TYR	0	0.003	-0.007	74.438	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	1025	TYR	0	-0.027	-0.027	73.851	0.013	0.013	0.000	0.000	0.000	0.000
228	A	1026	THR	0	-0.020	-0.003	70.752	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	1027	ILE	0	0.025	-0.002	66.724	0.050	0.050	0.000	0.000	0.000	0.000
230	A	1028	GLY	0	0.019	0.001	65.995	-0.061	-0.061	0.000	0.000	0.000	0.000
231	A	1029	ILE	0	-0.035	-0.021	62.932	0.074	0.074	0.000	0.000	0.000	0.000
232	A	1030	GLY	0	0.040	0.022	65.756	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	1031	HIS	1	0.853	0.924	62.723	5.058	5.058	0.000	0.000	0.000	0.000
234	A	1032	LEU	0	-0.006	-0.018	66.745	0.052	0.052	0.000	0.000	0.000	0.000
235	A	1033	LEU	0	-0.059	-0.029	67.180	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	1034	THR	0	0.035	0.017	69.363	0.004	0.004	0.000	0.000	0.000	0.000
237	A	1035	LYS	1	0.971	0.994	72.090	4.427	4.427	0.000	0.000	0.000	0.000
238	A	1036	SER	0	-0.026	-0.003	74.358	0.070	0.070	0.000	0.000	0.000	0.000
239	A	1037	PRO	0	0.082	0.028	76.845	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	1038	SER	0	-0.007	0.020	77.117	0.017	0.017	0.000	0.000	0.000	0.000
241	A	1039	LEU	0	0.102	0.051	76.345	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	1040	ASN	0	0.037	-0.011	75.459	-0.088	-0.088	0.000	0.000	0.000	0.000
243	A	1041	ALA	0	-0.038	-0.005	73.404	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	1042	ALA	0	0.043	0.011	71.711	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	1043	LYS	1	0.896	0.942	70.860	4.304	4.304	0.000	0.000	0.000	0.000
246	A	1044	SER	0	0.002	0.016	69.897	-0.079	-0.079	0.000	0.000	0.000	0.000
247	A	1045	GLU	-1	-0.915	-0.953	66.604	-4.961	-4.961	0.000	0.000	0.000	0.000
248	A	1046	LEU	0	-0.012	-0.009	65.745	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	1047	ASP	-1	-0.801	-0.883	65.018	-4.847	-4.847	0.000	0.000	0.000	0.000
250	A	1048	LYS	1	0.958	0.984	61.867	5.067	5.067	0.000	0.000	0.000	0.000
251	A	1049	ALA	0	-0.076	-0.031	61.375	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	1050	ILE	0	-0.071	-0.040	60.214	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	1051	GLY	0	-0.008	0.001	59.522	-0.095	-0.095	0.000	0.000	0.000	0.000
254	A	1052	ARG	1	0.830	0.921	60.596	5.027	5.027	0.000	0.000	0.000	0.000
255	A	1053	ASN	0	0.030	0.015	62.997	0.049	0.049	0.000	0.000	0.000	0.000
256	A	1054	THR	0	-0.109	-0.055	65.705	0.042	0.042	0.000	0.000	0.000	0.000
257	A	1055	ASN	0	0.026	-0.008	68.107	0.044	0.044	0.000	0.000	0.000	0.000
258	A	1056	GLY	0	0.041	0.016	70.543	0.073	0.073	0.000	0.000	0.000	0.000
259	A	1057	VAL	0	-0.067	-0.033	69.330	0.034	0.034	0.000	0.000	0.000	0.000
260	A	1058	ILE	0	0.022	0.005	64.435	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	1059	THR	0	-0.009	-0.009	62.291	0.039	0.039	0.000	0.000	0.000	0.000
262	A	1060	LYS	1	0.963	0.955	61.087	5.185	5.185	0.000	0.000	0.000	0.000
263	A	1061	ASP	-1	-0.850	-0.924	57.530	-5.594	-5.594	0.000	0.000	0.000	0.000
264	A	1062	GLU	-1	-0.796	-0.896	58.697	-5.253	-5.253	0.000	0.000	0.000	0.000
265	A	1063	ALA	0	-0.007	-0.010	60.455	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	1064	GLU	-1	-0.881	-0.949	56.762	-5.685	-5.685	0.000	0.000	0.000	0.000
267	A	1065	LYS	1	0.971	1.001	53.754	5.826	5.826	0.000	0.000	0.000	0.000
268	A	1066	LEU	0	-0.025	-0.016	56.816	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	1067	PHE	0	0.032	0.012	58.642	0.010	0.010	0.000	0.000	0.000	0.000
270	A	1068	ASN	0	0.028	-0.005	54.222	0.020	0.020	0.000	0.000	0.000	0.000
271	A	1069	GLN	0	0.014	0.012	54.853	-0.157	-0.157	0.000	0.000	0.000	0.000
272	A	1070	ASP	-1	-0.812	-0.875	56.344	-5.286	-5.286	0.000	0.000	0.000	0.000
273	A	1071	VAL	0	-0.042	-0.016	55.277	0.031	0.031	0.000	0.000	0.000	0.000
274	A	1072	ASP	-1	-0.927	-0.962	51.609	-6.219	-6.219	0.000	0.000	0.000	0.000
275	A	1073	ALA	0	-0.044	-0.031	54.468	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	1074	ALA	0	0.023	0.021	56.768	0.012	0.012	0.000	0.000	0.000	0.000
277	A	1075	VAL	0	-0.006	-0.010	52.703	0.013	0.013	0.000	0.000	0.000	0.000
278	A	1076	ARG	1	0.909	0.949	49.997	6.153	6.153	0.000	0.000	0.000	0.000
279	A	1077	GLY	0	0.029	0.026	54.410	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	1078	ILE	0	0.004	-0.002	56.273	0.020	0.020	0.000	0.000	0.000	0.000
281	A	1079	LEU	0	-0.051	-0.045	50.326	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	1080	ARG	1	0.888	0.954	50.527	6.051	6.051	0.000	0.000	0.000	0.000
283	A	1081	ASN	0	0.048	0.016	55.891	0.114	0.114	0.000	0.000	0.000	0.000
284	A	1082	ALA	0	0.012	-0.005	58.255	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	1083	LYS	1	0.931	0.970	59.286	4.965	4.965	0.000	0.000	0.000	0.000
286	A	1084	LEU	0	0.014	0.010	59.828	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	1085	LYS	1	0.947	1.004	49.732	6.276	6.276	0.000	0.000	0.000	0.000
288	A	1086	PRO	0	0.036	0.024	55.215	-0.074	-0.074	0.000	0.000	0.000	0.000
289	A	1087	VAL	0	-0.005	-0.003	56.108	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	1088	TYR	0	0.030	-0.002	52.711	0.011	0.011	0.000	0.000	0.000	0.000
291	A	1089	ASP	-1	-0.906	-0.957	51.852	-6.277	-6.277	0.000	0.000	0.000	0.000
292	A	1090	SER	0	-0.084	-0.038	52.433	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	1091	LEU	0	-0.050	-0.021	54.758	0.012	0.012	0.000	0.000	0.000	0.000
294	A	1092	ASP	-1	-0.841	-0.921	53.573	-5.761	-5.761	0.000	0.000	0.000	0.000
295	A	1093	ALA	0	0.016	-0.009	52.358	0.044	0.044	0.000	0.000	0.000	0.000
296	A	1094	VAL	0	-0.002	0.011	54.185	0.035	0.035	0.000	0.000	0.000	0.000
297	A	1095	ARG	1	0.825	0.886	57.827	5.420	5.420	0.000	0.000	0.000	0.000
298	A	1096	ARG	1	0.883	0.974	51.273	6.184	6.184	0.000	0.000	0.000	0.000
299	A	1097	ALA	0	0.048	0.025	57.534	0.055	0.055	0.000	0.000	0.000	0.000
300	A	1098	ALA	0	-0.012	-0.002	59.280	0.079	0.079	0.000	0.000	0.000	0.000
301	A	1099	LEU	0	-0.012	-0.013	59.556	0.080	0.080	0.000	0.000	0.000	0.000
302	A	1100	ILE	0	0.020	0.006	56.412	0.053	0.053	0.000	0.000	0.000	0.000
303	A	1101	ASN	0	-0.026	-0.001	60.971	0.096	0.096	0.000	0.000	0.000	0.000
304	A	1102	MET	0	0.008	-0.002	64.191	0.046	0.046	0.000	0.000	0.000	0.000
305	A	1103	VAL	0	-0.001	-0.005	61.707	0.068	0.068	0.000	0.000	0.000	0.000
306	A	1104	PHE	0	0.013	0.000	60.456	0.044	0.044	0.000	0.000	0.000	0.000
307	A	1105	GLN	0	-0.030	0.010	65.244	0.016	0.016	0.000	0.000	0.000	0.000
308	A	1106	MET	0	-0.047	-0.027	68.290	0.076	0.076	0.000	0.000	0.000	0.000
309	A	1107	GLY	0	0.051	0.031	66.046	0.028	0.028	0.000	0.000	0.000	0.000
310	A	1108	GLU	-1	-0.838	-0.937	60.918	-5.283	-5.283	0.000	0.000	0.000	0.000
311	A	1109	THR	0	0.007	-0.007	64.589	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	1110	GLY	0	0.037	0.025	67.088	0.032	0.032	0.000	0.000	0.000	0.000
313	A	1111	VAL	0	-0.015	-0.007	64.629	0.037	0.037	0.000	0.000	0.000	0.000
314	A	1112	ALA	0	-0.028	-0.018	64.766	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	1113	GLY	0	0.019	0.021	66.231	0.009	0.009	0.000	0.000	0.000	0.000
316	A	1114	PHE	0	-0.024	0.002	68.460	0.079	0.079	0.000	0.000	0.000	0.000
317	A	1115	THR	0	0.010	-0.020	68.044	-0.067	-0.067	0.000	0.000	0.000	0.000
318	A	1116	ASN	0	-0.003	-0.011	67.727	-0.101	-0.101	0.000	0.000	0.000	0.000
319	A	1117	SER	0	0.077	0.014	68.312	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	1118	LEU	0	0.022	0.026	63.108	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	1119	ARG	1	0.925	0.969	63.700	4.655	4.655	0.000	0.000	0.000	0.000
322	A	1120	MET	0	-0.025	-0.008	64.120	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	1121	LEU	0	-0.001	0.000	62.202	-0.062	-0.062	0.000	0.000	0.000	0.000
324	A	1122	GLN	0	0.001	0.014	58.312	-0.162	-0.162	0.000	0.000	0.000	0.000
325	A	1123	GLN	0	-0.031	-0.020	59.327	-0.038	-0.038	0.000	0.000	0.000	0.000
326	A	1124	LYS	1	0.892	0.948	55.559	5.699	5.699	0.000	0.000	0.000	0.000
327	A	1125	ARG	1	0.956	1.001	61.644	4.780	4.780	0.000	0.000	0.000	0.000
328	A	1126	TRP	0	0.007	-0.012	59.503	0.053	0.053	0.000	0.000	0.000	0.000
329	A	1127	ASP	-1	-0.830	-0.940	66.033	-4.552	-4.552	0.000	0.000	0.000	0.000
330	A	1128	GLU	-1	-0.890	-0.948	69.404	-4.568	-4.568	0.000	0.000	0.000	0.000
331	A	1129	ALA	0	-0.018	-0.010	66.910	0.043	0.043	0.000	0.000	0.000	0.000
332	A	1130	ALA	0	-0.024	-0.021	68.980	0.029	0.029	0.000	0.000	0.000	0.000
333	A	1131	VAL	0	0.038	0.019	70.814	0.053	0.053	0.000	0.000	0.000	0.000
334	A	1132	ASN	0	-0.040	-0.019	71.280	0.108	0.108	0.000	0.000	0.000	0.000
335	A	1133	LEU	0	-0.023	-0.007	68.263	0.045	0.045	0.000	0.000	0.000	0.000
336	A	1134	ALA	0	-0.017	0.014	72.907	0.029	0.029	0.000	0.000	0.000	0.000
337	A	1135	LYS	1	0.942	0.997	75.612	4.103	4.103	0.000	0.000	0.000	0.000
338	A	1136	SER	0	-0.004	-0.029	75.090	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	1137	ARG	1	0.982	0.983	77.268	4.014	4.014	0.000	0.000	0.000	0.000
340	A	1138	TRP	0	0.024	0.001	69.625	0.025	0.025	0.000	0.000	0.000	0.000
341	A	1139	TYR	0	0.012	0.005	75.072	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	1140	ASN	0	0.006	-0.009	76.813	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	1141	GLN	0	0.031	0.017	77.897	0.024	0.024	0.000	0.000	0.000	0.000
344	A	1142	THR	0	-0.013	0.005	75.042	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	1143	PRO	0	0.080	0.044	75.401	-0.071	-0.071	0.000	0.000	0.000	0.000
346	A	1144	ASN	0	-0.049	-0.033	75.739	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	1145	ARG	1	0.878	0.946	67.593	4.649	4.649	0.000	0.000	0.000	0.000
348	A	1146	ALA	0	0.019	0.026	70.966	-0.068	-0.068	0.000	0.000	0.000	0.000
349	A	1147	LYS	1	1.024	1.020	71.272	4.152	4.152	0.000	0.000	0.000	0.000
350	A	1148	ARG	1	0.870	0.952	69.131	4.501	4.501	0.000	0.000	0.000	0.000
351	A	1149	VAL	0	0.047	0.050	66.166	-0.080	-0.080	0.000	0.000	0.000	0.000
352	A	1150	ILE	0	-0.004	-0.003	66.788	-0.079	-0.079	0.000	0.000	0.000	0.000
353	A	1151	THR	0	-0.065	-0.057	68.046	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	1152	THR	0	-0.040	-0.019	62.687	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	1153	PHE	0	0.022	0.001	62.212	-0.088	-0.088	0.000	0.000	0.000	0.000
356	A	1154	ARG	1	0.937	0.983	64.134	4.548	4.548	0.000	0.000	0.000	0.000
357	A	1155	THR	0	-0.027	-0.030	64.565	-0.064	-0.064	0.000	0.000	0.000	0.000
358	A	1156	GLY	0	-0.030	-0.013	60.556	-0.080	-0.080	0.000	0.000	0.000	0.000
359	A	1157	THR	0	-0.106	-0.058	59.674	-0.115	-0.115	0.000	0.000	0.000	0.000
360	A	1158	TRP	0	0.070	0.015	58.024	0.050	0.050	0.000	0.000	0.000	0.000
361	A	1159	ASP	-1	-0.771	-0.886	63.396	-4.921	-4.921	0.000	0.000	0.000	0.000
362	A	1160	ALA	0	-0.052	-0.008	66.635	0.069	0.069	0.000	0.000	0.000	0.000
363	A	1161	TYR	0	-0.011	-0.041	64.939	0.023	0.023	0.000	0.000	0.000	0.000
364	A	228	SER	0	-0.029	-0.009	61.598	0.043	0.043	0.000	0.000	0.000	0.000
365	A	229	GLY	0	0.065	0.030	64.543	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	230	SER	0	0.031	0.021	67.250	-0.028	-0.028	0.000	0.000	0.000	0.000
367	A	231	GLY	0	0.049	0.034	65.661	0.017	0.017	0.000	0.000	0.000	0.000
368	A	232	HIS	0	-0.046	-0.042	66.339	0.031	0.031	0.000	0.000	0.000	0.000
369	A	233	GLN	0	-0.015	0.006	64.863	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	234	LYS	1	0.813	0.906	60.753	5.003	5.003	0.000	0.000	0.000	0.000
371	A	235	ARG	1	0.983	0.992	55.124	5.600	5.600	0.000	0.000	0.000	0.000
372	A	236	LYS	1	0.899	0.942	53.817	5.745	5.745	0.000	0.000	0.000	0.000
373	A	237	ALA	0	-0.024	-0.004	52.695	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	238	LEU	0	0.064	0.020	48.176	-0.047	-0.047	0.000	0.000	0.000	0.000
375	A	239	LYN	0	0.022	0.015	47.515	-0.086	-0.086	0.000	0.000	0.000	0.000
376	A	240	PRO	0	0.046	0.015	46.754	-0.101	-0.101	0.000	0.000	0.000	0.000
377	A	241	THR	0	0.038	0.024	43.879	-0.071	-0.071	0.000	0.000	0.000	0.000
378	A	242	VAL	0	-0.005	-0.006	42.341	-0.141	-0.141	0.000	0.000	0.000	0.000
379	A	243	ILE	0	0.009	0.010	41.567	-0.172	-0.172	0.000	0.000	0.000	0.000
380	A	244	LEU	0	0.015	0.014	40.446	-0.143	-0.143	0.000	0.000	0.000	0.000
381	A	245	ILE	0	0.022	0.007	37.473	-0.175	-0.175	0.000	0.000	0.000	0.000
382	A	246	LEU	0	0.003	-0.002	36.994	-0.230	-0.230	0.000	0.000	0.000	0.000
383	A	247	ALA	0	0.006	0.012	36.041	-0.252	-0.252	0.000	0.000	0.000	0.000
384	A	248	PHE	0	0.041	0.007	32.964	-0.182	-0.182	0.000	0.000	0.000	0.000
385	A	249	PHE	0	0.009	-0.012	31.459	-0.226	-0.226	0.000	0.000	0.000	0.000
386	A	250	ALA	0	-0.031	-0.003	31.199	-0.353	-0.353	0.000	0.000	0.000	0.000
387	A	251	CYS	0	-0.050	-0.024	31.097	-0.210	-0.210	0.000	0.000	0.000	0.000
388	A	252	TRP	0	0.063	0.028	26.660	-0.376	-0.376	0.000	0.000	0.000	0.000
389	A	253	LEU	0	-0.048	-0.015	26.987	-0.441	-0.441	0.000	0.000	0.000	0.000
390	A	254	PRO	0	0.012	-0.003	25.218	-0.511	-0.511	0.000	0.000	0.000	0.000
391	A	255	TYR	0	0.095	0.059	22.530	-0.676	-0.676	0.000	0.000	0.000	0.000
392	A	256	TYR	0	0.006	0.000	21.860	-0.531	-0.531	0.000	0.000	0.000	0.000
393	A	257	ILE	0	-0.024	-0.008	20.834	-0.504	-0.504	0.000	0.000	0.000	0.000
394	A	258	GLY	0	-0.005	-0.003	19.229	-0.763	-0.763	0.000	0.000	0.000	0.000
395	A	259	ILE	0	0.048	0.003	17.513	-0.940	-0.940	0.000	0.000	0.000	0.000
396	A	260	SER	0	-0.041	-0.006	16.978	-0.613	-0.613	0.000	0.000	0.000	0.000
397	A	261	ILE	0	-0.004	0.013	14.309	-0.985	-0.985	0.000	0.000	0.000	0.000
398	A	262	ASP	-1	-0.890	-0.952	12.993	-23.350	-23.350	0.000	0.000	0.000	0.000
399	A	263	SER	0	-0.006	-0.016	12.160	-1.287	-1.287	0.000	0.000	0.000	0.000
400	A	264	PHE	0	-0.058	-0.051	12.834	-0.441	-0.441	0.000	0.000	0.000	0.000
401	A	265	ILE	0	-0.014	-0.006	7.683	-1.252	-1.252	0.000	0.000	0.000	0.000
402	A	266	LEU	0	-0.023	0.002	7.930	-3.137	-3.137	0.000	0.000	0.000	0.000
403	A	267	LEU	0	-0.037	-0.021	8.816	-1.332	-1.332	0.000	0.000	0.000	0.000
404	A	268	GLU	-1	-0.956	-0.967	5.213	-46.468	-46.468	0.000	0.000	0.000	0.000
405	A	269	ILE	0	-0.088	-0.033	8.106	0.403	0.403	0.000	0.000	0.000	0.000
406	A	270	ILE	0	-0.050	-0.026	10.145	1.027	1.027	0.000	0.000	0.000	0.000
407	A	271	LYS	1	0.949	0.973	4.350	38.398	38.513	-0.001	-0.008	-0.106	0.000
408	A	272	GLN	0	0.016	-0.002	7.117	1.434	1.434	0.000	0.000	0.000	0.000
409	A	273	GLY	0	0.012	0.016	5.656	2.297	2.297	0.000	0.000	0.000	0.000
410	A	275	GLU	-1	-0.924	-0.946	7.924	-19.245	-19.245	0.000	0.000	0.000	0.000
411	A	276	PHE	0	0.004	0.013	10.261	1.851	1.851	0.000	0.000	0.000	0.000
412	A	277	GLU	-1	-0.885	-0.951	7.150	-32.621	-32.621	0.000	0.000	0.000	0.000
413	A	278	ASN	0	0.021	-0.012	10.259	1.311	1.311	0.000	0.000	0.000	0.000
414	A	279	THR	0	-0.059	-0.042	12.323	2.085	2.085	0.000	0.000	0.000	0.000
415	A	280	VAL	0	-0.018	-0.012	13.561	1.505	1.505	0.000	0.000	0.000	0.000
416	A	281	HIS	0	0.039	0.020	11.109	2.216	2.216	0.000	0.000	0.000	0.000
417	A	282	LYS	1	0.870	0.946	15.539	18.373	18.373	0.000	0.000	0.000	0.000
418	A	283	TRP	0	-0.018	-0.005	18.333	1.033	1.033	0.000	0.000	0.000	0.000
419	A	284	ILE	0	0.040	0.049	16.491	0.963	0.963	0.000	0.000	0.000	0.000
420	A	285	SER	0	0.015	0.024	19.491	0.631	0.631	0.000	0.000	0.000	0.000
421	A	286	ILE	0	-0.029	-0.011	21.846	0.706	0.706	0.000	0.000	0.000	0.000
422	A	287	THR	0	-0.065	-0.081	22.644	0.548	0.548	0.000	0.000	0.000	0.000
423	A	288	GLU	-1	-0.876	-0.927	23.654	-12.308	-12.308	0.000	0.000	0.000	0.000
424	A	289	ALA	0	-0.007	-0.002	25.496	0.498	0.498	0.000	0.000	0.000	0.000
425	A	290	LEU	0	-0.053	-0.039	27.857	0.497	0.497	0.000	0.000	0.000	0.000
426	A	291	ALA	0	0.055	0.039	28.272	0.420	0.420	0.000	0.000	0.000	0.000
427	A	292	PHE	0	0.022	0.016	27.505	0.472	0.472	0.000	0.000	0.000	0.000
428	A	293	PHE	0	0.004	0.001	32.248	0.394	0.394	0.000	0.000	0.000	0.000
429	A	294	HIS	0	-0.060	-0.037	32.468	0.498	0.498	0.000	0.000	0.000	0.000
430	A	295	CYS	0	-0.037	-0.006	35.467	0.253	0.253	0.000	0.000	0.000	0.000
431	A	296	CYS	0	0.010	-0.011	37.957	0.192	0.192	0.000	0.000	0.000	0.000
432	A	297	LEU	0	-0.016	0.011	36.839	0.266	0.266	0.000	0.000	0.000	0.000
433	A	298	ASN	0	0.038	0.017	40.886	0.350	0.350	0.000	0.000	0.000	0.000
434	A	299	PRO	0	-0.007	-0.007	42.651	0.187	0.187	0.000	0.000	0.000	0.000
435	A	300	ILE	0	0.045	0.032	41.907	0.180	0.180	0.000	0.000	0.000	0.000
436	A	301	LEU	0	-0.042	-0.028	42.913	0.161	0.161	0.000	0.000	0.000	0.000
437	A	302	TYR	0	-0.182	-0.076	46.432	0.139	0.139	0.000	0.000	0.000	0.000
438	A	303	ALA	0	0.001	0.010	49.085	0.093	0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)