FMO DATABASE

FMODB ID: 39G1L

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7546354.740076
FMO2-HF: Nuclear repulsion	7371679.813859
FMO2-HF: Total energy	-174674.926216
FMO2-MP2: Total energy	-175187.2055

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.
-108.378	-108.989	15.565	-8.694	-6.261	-0.097

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 : 0.850 / q_NPA : 0.909

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	-0.023	-0.014	3.317	-6.596	-4.109	0.031	-1.224	-1.294	-0.001
4	A	28	CYS	0	0.053	0.008	4.982	1.689	1.834	-0.002	-0.009	-0.134	0.000
5	A	29	PHE	0	0.032	0.025	7.043	1.891	1.891	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.865	0.938	10.498	19.463	19.463	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.794	-0.873	13.588	-16.763	-16.763	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.824	-0.901	17.097	-16.330	-16.330	0.000	0.000	0.000	0.000
9	A	33	ASN	0	-0.028	-0.023	19.770	0.912	0.912	0.000	0.000	0.000	0.000
10	A	34	ALA	0	0.072	0.028	22.732	0.259	0.259	0.000	0.000	0.000	0.000
11	A	35	ASN	0	0.039	0.004	26.184	0.218	0.218	0.000	0.000	0.000	0.000
12	A	36	PHE	0	-0.012	0.003	22.519	0.454	0.454	0.000	0.000	0.000	0.000
13	A	37	ASN	0	0.084	0.030	22.876	0.094	0.094	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.857	0.916	26.616	10.946	10.946	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.010	-0.005	29.996	0.373	0.373	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.012	0.000	27.352	0.258	0.258	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.058	0.031	24.881	0.295	0.295	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.030	0.031	29.420	0.249	0.249	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.039	-0.014	32.692	0.426	0.426	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.014	-0.010	30.498	0.303	0.303	0.000	0.000	0.000	0.000
21	A	45	TYR	0	0.042	0.005	26.783	0.220	0.220	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.005	-0.005	33.449	0.291	0.291	0.000	0.000	0.000	0.000
23	A	47	ILE	0	-0.020	-0.005	36.243	0.247	0.247	0.000	0.000	0.000	0.000
24	A	48	ILE	0	0.010	0.014	32.649	0.263	0.263	0.000	0.000	0.000	0.000
25	A	49	PHE	0	0.061	0.038	36.821	0.211	0.211	0.000	0.000	0.000	0.000
26	A	50	LEU	0	-0.013	0.004	38.466	0.227	0.227	0.000	0.000	0.000	0.000
27	A	51	THR	0	-0.043	-0.048	39.706	0.125	0.125	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.054	0.013	39.603	0.113	0.113	0.000	0.000	0.000	0.000
29	A	53	ILE	0	-0.090	-0.044	40.597	0.150	0.150	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.005	-0.005	42.642	0.175	0.175	0.000	0.000	0.000	0.000
31	A	55	GLY	0	0.026	0.016	44.212	0.136	0.136	0.000	0.000	0.000	0.000
32	A	56	ASN	0	0.053	0.019	40.152	0.177	0.177	0.000	0.000	0.000	0.000
33	A	57	GLY	0	0.054	0.041	44.232	0.103	0.103	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.021	-0.021	46.867	0.168	0.168	0.000	0.000	0.000	0.000
35	A	59	VAL	0	-0.030	-0.017	46.003	0.162	0.162	0.000	0.000	0.000	0.000
36	A	60	ILE	0	0.000	-0.008	44.374	0.117	0.117	0.000	0.000	0.000	0.000
37	A	61	LEU	0	-0.001	0.010	48.750	0.125	0.125	0.000	0.000	0.000	0.000
38	A	62	VAL	0	-0.056	-0.030	51.879	0.164	0.164	0.000	0.000	0.000	0.000
39	A	63	MET	0	-0.066	-0.022	49.832	0.197	0.197	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.033	0.024	51.710	0.013	0.013	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.012	0.000	52.201	0.079	0.079	0.000	0.000	0.000	0.000
42	A	66	GLN	0	0.023	0.017	55.943	0.070	0.070	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.915	0.953	54.048	5.947	5.947	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.983	1.001	57.604	5.301	5.301	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.058	0.039	52.619	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	70	ARG	1	0.878	0.918	55.537	5.587	5.587	0.000	0.000	0.000	0.000
47	A	71	SER	0	-0.084	-0.061	52.234	0.042	0.042	0.000	0.000	0.000	0.000
48	A	72	MET	0	0.017	0.000	50.042	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	73	THR	0	0.008	-0.002	46.654	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	74	ASP	-1	-0.786	-0.866	47.131	-6.531	-6.531	0.000	0.000	0.000	0.000
51	A	75	LYS	1	0.941	0.978	47.970	6.272	6.272	0.000	0.000	0.000	0.000
52	A	76	TYR	0	0.023	0.003	43.716	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	77	ARG	1	0.911	0.963	43.630	6.982	6.982	0.000	0.000	0.000	0.000
54	A	78	LEU	0	-0.006	0.015	44.449	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	79	HIS	0	0.024	0.013	42.445	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	80	LEU	0	-0.010	0.000	37.751	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	81	SER	0	0.009	-0.022	39.956	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.021	-0.010	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	83	ALA	0	-0.022	-0.010	37.229	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.829	-0.908	36.442	-8.933	-8.933	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.046	-0.013	37.787	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	86	LEU	0	-0.022	-0.021	37.438	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	87	PHE	0	0.052	0.026	30.272	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	88	VAL	0	0.058	0.034	35.227	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	89	ILE	0	-0.061	-0.030	36.961	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.011	-0.003	32.316	0.078	0.078	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.031	-0.022	31.943	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	92	PRO	0	0.005	0.000	33.585	-0.183	-0.183	0.000	0.000	0.000	0.000
69	A	93	PHE	0	-0.047	-0.007	32.966	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	94	TRP	0	0.071	0.026	25.157	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	95	ALA	0	-0.033	-0.004	29.647	-0.294	-0.294	0.000	0.000	0.000	0.000
72	A	96	VAL	0	-0.029	-0.027	31.399	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.846	-0.928	26.469	-11.726	-11.726	0.000	0.000	0.000	0.000
74	A	98	ALA	0	-0.005	0.019	26.932	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.050	-0.023	27.484	-0.190	-0.190	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.056	-0.020	29.712	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	101	ASN	0	0.082	0.033	28.768	-0.478	-0.478	0.000	0.000	0.000	0.000
78	A	102	TRP	0	0.016	0.017	28.372	0.237	0.237	0.000	0.000	0.000	0.000
79	A	103	TYR	0	-0.011	-0.017	30.264	0.000	0.000	0.000	0.000	0.000	0.000
80	A	104	PHE	0	-0.005	-0.004	32.679	0.312	0.312	0.000	0.000	0.000	0.000
81	A	105	GLY	0	0.055	0.037	33.616	0.134	0.134	0.000	0.000	0.000	0.000
82	A	106	ASN	0	0.072	0.020	29.381	-0.381	-0.381	0.000	0.000	0.000	0.000
83	A	107	PHE	0	-0.003	0.003	31.817	-0.175	-0.175	0.000	0.000	0.000	0.000
84	A	108	LEU	0	0.026	-0.001	34.111	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	109	CYS	0	-0.029	0.015	24.875	0.068	0.068	0.000	0.000	0.000	0.000
86	A	110	LYS	1	0.843	0.894	28.625	10.757	10.757	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.033	-0.013	30.726	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	112	VAL	0	0.014	0.011	29.234	0.103	0.103	0.000	0.000	0.000	0.000
89	A	113	HIS	0	-0.018	-0.014	24.194	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	114	VAL	0	-0.007	0.000	28.656	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	115	ILE	0	-0.018	-0.004	31.195	0.019	0.019	0.000	0.000	0.000	0.000
92	A	116	TYR	0	-0.039	-0.030	24.762	0.396	0.396	0.000	0.000	0.000	0.000
93	A	117	THR	0	-0.016	-0.032	27.630	-0.111	-0.111	0.000	0.000	0.000	0.000
94	A	118	VAL	0	-0.013	-0.008	29.330	0.156	0.156	0.000	0.000	0.000	0.000
95	A	119	ASN	0	-0.044	-0.011	32.403	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	120	LEU	0	0.054	0.065	26.581	0.205	0.205	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.013	0.001	25.822	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	122	SER	0	-0.044	-0.069	31.643	0.321	0.321	0.000	0.000	0.000	0.000
99	A	123	SER	0	-0.047	-0.041	33.096	0.180	0.180	0.000	0.000	0.000	0.000
100	A	124	VAL	0	0.016	0.015	30.986	0.318	0.318	0.000	0.000	0.000	0.000
101	A	125	TRP	0	-0.010	-0.016	31.221	0.557	0.557	0.000	0.000	0.000	0.000
102	A	126	ILE	0	-0.032	-0.019	35.847	0.323	0.323	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.005	0.010	35.686	0.339	0.339	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.041	0.029	36.338	0.231	0.231	0.000	0.000	0.000	0.000
105	A	129	PHE	0	0.027	0.008	38.415	0.287	0.287	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.024	0.002	41.660	0.298	0.298	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.008	-0.019	40.103	0.186	0.186	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.048	0.015	40.465	0.181	0.181	0.000	0.000	0.000	0.000
109	A	133	ASP	-1	-0.792	-0.866	43.662	-6.373	-6.373	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.758	0.864	45.471	6.904	6.904	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.061	0.022	44.833	0.117	0.117	0.000	0.000	0.000	0.000
112	A	136	LEU	0	0.009	0.005	46.747	0.189	0.189	0.000	0.000	0.000	0.000
113	A	137	ALA	0	-0.086	-0.039	49.497	0.174	0.174	0.000	0.000	0.000	0.000
114	A	138	ILE	0	-0.002	-0.005	49.016	0.156	0.156	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.042	0.022	47.763	0.141	0.141	0.000	0.000	0.000	0.000
116	A	140	HIS	0	0.007	0.016	49.663	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	ALA	0	-0.002	0.011	53.249	0.068	0.068	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.018	-0.004	55.597	0.035	0.035	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.028	-0.030	57.270	0.082	0.082	0.000	0.000	0.000	0.000
120	A	144	SER	0	0.073	0.042	52.435	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.007	-0.017	53.594	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.961	0.967	55.179	5.552	5.552	0.000	0.000	0.000	0.000
123	A	147	PRO	0	0.029	0.022	50.375	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.861	0.914	49.893	6.192	6.192	0.000	0.000	0.000	0.000
125	A	149	LYS	1	0.870	0.924	50.346	5.787	5.787	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.010	0.010	50.355	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	151	LEU	0	0.001	0.024	43.990	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.030	0.013	46.409	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.896	-0.961	48.225	-6.063	-6.063	0.000	0.000	0.000	0.000
130	A	154	LYS	1	0.943	0.966	48.657	6.223	6.223	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.036	0.010	43.176	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	156	VAL	0	0.020	0.022	42.541	-0.178	-0.178	0.000	0.000	0.000	0.000
133	A	157	TYR	0	-0.022	-0.019	41.945	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.007	-0.013	41.825	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	159	GLY	0	-0.008	0.003	39.244	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	160	VAL	0	-0.027	0.000	37.101	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	161	TRP	0	0.011	-0.011	37.001	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.032	0.038	37.446	-0.194	-0.194	0.000	0.000	0.000	0.000
139	A	163	PRO	0	0.007	0.008	34.733	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.041	0.026	33.365	-0.316	-0.316	0.000	0.000	0.000	0.000
141	A	165	LEU	0	-0.032	-0.033	33.212	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	166	LEU	0	-0.014	-0.005	34.068	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.021	-0.006	28.360	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.019	-0.012	28.946	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	169	ILE	0	-0.020	0.005	29.330	-0.150	-0.150	0.000	0.000	0.000	0.000
146	A	170	PRO	0	0.026	-0.009	24.736	0.003	0.003	0.000	0.000	0.000	0.000
147	A	171	ASP	-1	-0.749	-0.827	25.995	-12.369	-12.369	0.000	0.000	0.000	0.000
148	A	172	PHE	0	-0.021	-0.019	27.469	0.056	0.056	0.000	0.000	0.000	0.000
149	A	173	ILE	0	-0.055	-0.009	25.623	0.130	0.130	0.000	0.000	0.000	0.000
150	A	174	PHE	0	0.020	-0.017	22.349	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	175	ALA	0	-0.009	0.020	23.636	-0.439	-0.439	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.036	-0.019	24.832	1.124	1.124	0.000	0.000	0.000	0.000
153	A	177	VAL	0	0.023	0.009	24.918	-0.288	-0.288	0.000	0.000	0.000	0.000
154	A	178	SER	0	-0.034	-0.010	22.141	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-1.001	-1.003	24.178	-11.792	-11.792	0.000	0.000	0.000	0.000
156	A	180	ALA	0	0.021	-0.002	20.518	-0.509	-0.509	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.944	-0.964	21.418	-13.204	-13.204	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.920	-0.956	23.366	-10.535	-10.535	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.757	0.885	24.955	12.225	12.225	0.000	0.000	0.000	0.000
160	A	184	TYR	0	-0.045	-0.020	25.940	-0.151	-0.151	0.000	0.000	0.000	0.000
161	A	185	ILE	0	0.030	0.023	20.436	0.248	0.248	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.787	-0.884	19.544	-15.096	-15.096	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.817	0.881	21.205	14.219	14.219	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.019	0.022	15.996	-0.879	-0.879	0.000	0.000	0.000	0.000
165	A	190	TYR	0	-0.023	-0.019	17.274	0.705	0.705	0.000	0.000	0.000	0.000
166	A	191	PRO	0	-0.018	-0.011	17.333	-0.530	-0.530	0.000	0.000	0.000	0.000
167	A	192	ASN	0	0.028	0.001	13.252	-0.280	-0.280	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.791	-0.909	9.847	-27.584	-27.584	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.017	0.005	12.277	0.918	0.918	0.000	0.000	0.000	0.000
170	A	195	TRP	0	-0.003	-0.016	14.562	1.246	1.246	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.012	0.010	13.992	0.905	0.905	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.064	0.026	12.688	1.058	1.058	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.017	0.004	14.879	1.080	1.080	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.019	-0.014	18.288	1.087	1.087	0.000	0.000	0.000	0.000
175	A	200	GLN	0	0.020	0.018	14.331	0.236	0.236	0.000	0.000	0.000	0.000
176	A	201	PHE	0	0.014	0.012	17.797	0.637	0.637	0.000	0.000	0.000	0.000
177	A	202	GLN	0	-0.025	-0.027	19.442	0.799	0.799	0.000	0.000	0.000	0.000
178	A	203	HIS	0	0.046	0.026	21.452	0.581	0.581	0.000	0.000	0.000	0.000
179	A	204	ILE	0	0.045	0.023	18.429	0.762	0.762	0.000	0.000	0.000	0.000
180	A	205	MET	0	-0.043	-0.009	22.819	0.617	0.617	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.027	-0.025	24.982	0.606	0.606	0.000	0.000	0.000	0.000
182	A	207	GLY	0	0.056	0.036	26.322	0.528	0.528	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.012	-0.004	25.180	0.425	0.425	0.000	0.000	0.000	0.000
184	A	209	ILE	0	0.025	0.012	23.223	0.525	0.525	0.000	0.000	0.000	0.000
185	A	210	LEU	0	-0.001	-0.002	27.598	0.458	0.458	0.000	0.000	0.000	0.000
186	A	211	PRO	0	0.023	0.022	29.673	0.438	0.438	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.041	0.010	31.104	0.364	0.364	0.000	0.000	0.000	0.000
188	A	213	ILE	0	0.016	0.013	29.479	0.395	0.395	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.022	0.008	33.283	0.391	0.391	0.000	0.000	0.000	0.000
190	A	215	ILE	0	0.004	0.005	34.674	0.369	0.369	0.000	0.000	0.000	0.000
191	A	216	LEU	0	0.020	-0.004	33.004	0.325	0.325	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.006	0.000	36.747	0.256	0.256	0.000	0.000	0.000	0.000
193	A	218	CYS	0	-0.081	-0.052	38.965	0.303	0.303	0.000	0.000	0.000	0.000
194	A	219	TYR	0	-0.037	-0.019	39.844	0.296	0.296	0.000	0.000	0.000	0.000
195	A	220	CYS	0	-0.004	-0.014	39.161	0.190	0.190	0.000	0.000	0.000	0.000
196	A	221	ILE	0	0.019	0.011	42.181	0.215	0.215	0.000	0.000	0.000	0.000
197	A	222	ILE	0	-0.010	-0.005	44.696	0.244	0.244	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.009	-0.006	44.142	0.218	0.218	0.000	0.000	0.000	0.000
199	A	224	SER	0	0.040	0.032	46.710	0.122	0.122	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.828	0.920	48.388	6.174	6.174	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.094	-0.058	48.736	0.172	0.172	0.000	0.000	0.000	0.000
202	A	227	SER	0	0.033	0.013	51.153	0.111	0.111	0.000	0.000	0.000	0.000
203	A	228	HIS	0	0.026	0.021	52.788	0.063	0.063	0.000	0.000	0.000	0.000
204	A	1002	ASN	0	-0.015	-0.019	54.202	0.161	0.161	0.000	0.000	0.000	0.000
205	A	1003	ILE	0	-0.014	-0.007	54.410	0.135	0.135	0.000	0.000	0.000	0.000
206	A	1004	PHE	0	0.001	0.009	57.146	0.130	0.130	0.000	0.000	0.000	0.000
207	A	1005	GLU	-1	-0.798	-0.892	58.949	-5.202	-5.202	0.000	0.000	0.000	0.000
208	A	1006	MET	0	-0.087	0.004	60.603	0.083	0.083	0.000	0.000	0.000	0.000
209	A	1007	LEU	0	0.009	-0.009	60.918	0.103	0.103	0.000	0.000	0.000	0.000
210	A	1008	ARG	1	0.881	0.935	62.434	5.207	5.207	0.000	0.000	0.000	0.000
211	A	1009	ILE	0	-0.057	-0.023	64.998	0.095	0.095	0.000	0.000	0.000	0.000
212	A	1010	ASP	-1	-0.792	-0.864	66.351	-4.770	-4.770	0.000	0.000	0.000	0.000
213	A	1011	GLU	-1	-0.822	-0.882	66.568	-4.741	-4.741	0.000	0.000	0.000	0.000
214	A	1012	GLY	0	-0.002	0.016	67.806	0.060	0.060	0.000	0.000	0.000	0.000
215	A	1013	LEU	0	-0.021	-0.013	63.772	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	1014	ARG	1	0.899	0.961	67.048	4.503	4.503	0.000	0.000	0.000	0.000
217	A	1015	LEU	0	0.038	0.013	64.538	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	1016	LYS	1	0.941	0.972	67.806	4.477	4.477	0.000	0.000	0.000	0.000
219	A	1017	ILE	0	0.022	0.019	69.745	0.005	0.005	0.000	0.000	0.000	0.000
220	A	1018	TYR	0	-0.041	-0.019	71.488	0.080	0.080	0.000	0.000	0.000	0.000
221	A	1019	LYS	1	0.883	0.948	73.704	4.055	4.055	0.000	0.000	0.000	0.000
222	A	1020	ASP	-1	-0.823	-0.909	73.707	-4.325	-4.325	0.000	0.000	0.000	0.000
223	A	1021	THR	0	0.007	-0.020	76.264	0.031	0.031	0.000	0.000	0.000	0.000
224	A	1022	GLU	-1	-0.914	-0.931	76.673	-4.192	-4.192	0.000	0.000	0.000	0.000
225	A	1023	GLY	0	-0.050	-0.018	78.418	0.018	0.018	0.000	0.000	0.000	0.000
226	A	1024	TYR	0	-0.033	-0.050	73.061	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	1025	TYR	0	0.001	-0.006	72.419	0.022	0.022	0.000	0.000	0.000	0.000
228	A	1026	THR	0	-0.008	-0.001	69.272	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	1027	ILE	0	0.019	0.000	65.221	0.051	0.051	0.000	0.000	0.000	0.000
230	A	1028	GLY	0	0.023	0.006	64.421	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	1029	ILE	0	-0.040	-0.022	61.640	0.075	0.075	0.000	0.000	0.000	0.000
232	A	1030	GLY	0	0.029	0.017	64.291	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	1031	HIS	1	0.843	0.917	61.116	5.195	5.195	0.000	0.000	0.000	0.000
234	A	1032	LEU	0	-0.002	-0.006	65.300	0.051	0.051	0.000	0.000	0.000	0.000
235	A	1033	LEU	0	-0.059	-0.032	65.628	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	1034	THR	0	0.020	0.003	67.919	0.004	0.004	0.000	0.000	0.000	0.000
237	A	1035	LYS	1	0.939	0.984	70.699	4.470	4.470	0.000	0.000	0.000	0.000
238	A	1036	SER	0	-0.018	-0.001	72.897	0.071	0.071	0.000	0.000	0.000	0.000
239	A	1037	PRO	0	0.081	0.026	75.487	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	1038	SER	0	-0.017	0.005	75.642	0.015	0.015	0.000	0.000	0.000	0.000
241	A	1039	LEU	0	0.089	0.047	74.802	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	1040	ASN	0	0.047	-0.004	73.911	-0.090	-0.090	0.000	0.000	0.000	0.000
243	A	1041	ALA	0	0.001	0.017	71.928	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	1042	ALA	0	0.028	0.005	70.226	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	1043	LYS	1	0.881	0.939	69.321	4.474	4.474	0.000	0.000	0.000	0.000
246	A	1044	SER	0	0.029	0.019	67.615	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	1045	GLU	-1	-0.851	-0.900	64.763	-5.077	-5.077	0.000	0.000	0.000	0.000
248	A	1046	LEU	0	-0.001	0.002	64.173	-0.091	-0.091	0.000	0.000	0.000	0.000
249	A	1047	ASP	-1	-0.780	-0.872	63.423	-4.967	-4.967	0.000	0.000	0.000	0.000
250	A	1048	LYS	1	0.826	0.905	60.711	5.016	5.016	0.000	0.000	0.000	0.000
251	A	1049	ALA	0	-0.064	-0.025	59.853	-0.103	-0.103	0.000	0.000	0.000	0.000
252	A	1050	ILE	0	-0.081	-0.052	58.653	-0.108	-0.108	0.000	0.000	0.000	0.000
253	A	1051	GLY	0	-0.010	0.003	57.883	-0.101	-0.101	0.000	0.000	0.000	0.000
254	A	1052	ARG	1	0.815	0.882	58.961	5.166	5.166	0.000	0.000	0.000	0.000
255	A	1053	ASN	0	0.024	0.015	61.294	0.020	0.020	0.000	0.000	0.000	0.000
256	A	1054	THR	0	-0.081	-0.042	64.094	0.054	0.054	0.000	0.000	0.000	0.000
257	A	1055	ASN	0	0.023	-0.017	66.382	0.041	0.041	0.000	0.000	0.000	0.000
258	A	1056	GLY	0	0.034	0.014	68.830	0.078	0.078	0.000	0.000	0.000	0.000
259	A	1057	VAL	0	-0.071	-0.036	67.702	0.033	0.033	0.000	0.000	0.000	0.000
260	A	1058	ILE	0	0.019	0.008	62.797	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	1059	THR	0	-0.012	-0.034	60.657	0.034	0.034	0.000	0.000	0.000	0.000
262	A	1060	LYS	1	0.861	0.917	57.579	5.561	5.561	0.000	0.000	0.000	0.000
263	A	1061	ASP	-1	-0.800	-0.914	56.066	-5.670	-5.670	0.000	0.000	0.000	0.000
264	A	1062	GLU	-1	-0.727	-0.804	56.990	-5.376	-5.376	0.000	0.000	0.000	0.000
265	A	1063	ALA	0	0.008	-0.004	58.809	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	1064	GLU	-1	-0.876	-0.938	54.583	-5.896	-5.896	0.000	0.000	0.000	0.000
267	A	1065	LYS	1	0.965	1.006	52.729	5.892	5.892	0.000	0.000	0.000	0.000
268	A	1066	LEU	0	-0.024	-0.015	55.265	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	1067	PHE	0	0.039	0.018	57.396	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	1068	ASN	0	-0.027	-0.039	52.722	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	1069	GLN	0	0.001	0.002	53.498	-0.121	-0.121	0.000	0.000	0.000	0.000
272	A	1070	ASP	-1	-0.799	-0.866	54.915	-5.403	-5.403	0.000	0.000	0.000	0.000
273	A	1071	VAL	0	-0.036	-0.018	53.935	0.031	0.031	0.000	0.000	0.000	0.000
274	A	1072	ASP	-1	-0.826	-0.885	50.258	-6.480	-6.480	0.000	0.000	0.000	0.000
275	A	1073	ALA	0	-0.022	-0.018	53.164	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	1074	ALA	0	0.021	0.020	55.538	0.016	0.016	0.000	0.000	0.000	0.000
277	A	1075	VAL	0	-0.010	-0.016	51.568	0.015	0.015	0.000	0.000	0.000	0.000
278	A	1076	ARG	1	0.803	0.870	48.511	6.367	6.367	0.000	0.000	0.000	0.000
279	A	1077	GLY	0	0.039	0.028	53.320	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	1078	ILE	0	-0.020	-0.014	55.225	0.029	0.029	0.000	0.000	0.000	0.000
281	A	1079	LEU	0	-0.038	-0.039	49.437	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	1080	ARG	1	0.888	0.961	49.234	6.239	6.239	0.000	0.000	0.000	0.000
283	A	1081	ASN	0	0.046	0.011	55.021	0.112	0.112	0.000	0.000	0.000	0.000
284	A	1082	ALA	0	0.020	-0.002	57.435	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	1083	LYS	1	0.938	0.975	58.467	5.043	5.043	0.000	0.000	0.000	0.000
286	A	1084	LEU	0	0.002	0.003	58.788	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	1085	LYS	1	0.879	0.956	48.954	6.431	6.431	0.000	0.000	0.000	0.000
288	A	1086	PRO	0	0.046	0.025	54.248	-0.083	-0.083	0.000	0.000	0.000	0.000
289	A	1087	VAL	0	-0.026	-0.015	55.114	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	1088	TYR	0	0.059	0.015	51.406	0.016	0.016	0.000	0.000	0.000	0.000
291	A	1089	ASP	-1	-0.808	-0.901	50.667	-6.492	-6.492	0.000	0.000	0.000	0.000
292	A	1090	SER	0	-0.072	-0.027	51.400	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	1091	LEU	0	-0.033	-0.009	53.699	0.008	0.008	0.000	0.000	0.000	0.000
294	A	1092	ASP	-1	-0.782	-0.877	52.459	-5.938	-5.938	0.000	0.000	0.000	0.000
295	A	1093	ALA	0	0.016	-0.001	51.057	0.052	0.052	0.000	0.000	0.000	0.000
296	A	1094	VAL	0	0.000	0.007	52.936	0.039	0.039	0.000	0.000	0.000	0.000
297	A	1095	ARG	1	0.840	0.900	56.547	5.555	5.555	0.000	0.000	0.000	0.000
298	A	1096	ARG	1	0.852	0.957	49.831	6.398	6.398	0.000	0.000	0.000	0.000
299	A	1097	ALA	0	0.033	0.022	56.356	0.062	0.062	0.000	0.000	0.000	0.000
300	A	1098	ALA	0	-0.010	0.000	57.993	0.085	0.085	0.000	0.000	0.000	0.000
301	A	1099	LEU	0	-0.004	-0.008	58.334	0.084	0.084	0.000	0.000	0.000	0.000
302	A	1100	ILE	0	0.016	0.003	55.075	0.058	0.058	0.000	0.000	0.000	0.000
303	A	1101	ASN	0	-0.023	-0.025	59.743	0.118	0.118	0.000	0.000	0.000	0.000
304	A	1102	MET	0	-0.004	0.000	62.906	0.048	0.048	0.000	0.000	0.000	0.000
305	A	1103	VAL	0	-0.006	-0.010	60.677	0.072	0.072	0.000	0.000	0.000	0.000
306	A	1104	PHE	0	0.018	0.005	58.954	0.050	0.050	0.000	0.000	0.000	0.000
307	A	1105	GLN	0	-0.026	0.012	63.975	0.022	0.022	0.000	0.000	0.000	0.000
308	A	1106	MET	0	-0.059	-0.030	67.084	0.081	0.081	0.000	0.000	0.000	0.000
309	A	1107	GLY	0	0.055	0.034	64.906	0.031	0.031	0.000	0.000	0.000	0.000
310	A	1108	GLU	-1	-0.832	-0.928	60.001	-5.385	-5.385	0.000	0.000	0.000	0.000
311	A	1109	THR	0	0.009	-0.007	63.548	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	1110	GLY	0	0.045	0.027	66.132	0.032	0.032	0.000	0.000	0.000	0.000
313	A	1111	VAL	0	-0.016	-0.006	63.525	0.037	0.037	0.000	0.000	0.000	0.000
314	A	1112	ALA	0	-0.023	-0.019	63.814	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1113	GLY	0	0.024	0.024	65.321	0.010	0.010	0.000	0.000	0.000	0.000
316	A	1114	PHE	0	-0.028	0.000	67.497	0.083	0.083	0.000	0.000	0.000	0.000
317	A	1115	THR	0	-0.003	-0.026	67.068	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	1116	ASN	0	0.026	0.008	66.738	-0.111	-0.111	0.000	0.000	0.000	0.000
319	A	1117	SER	0	0.079	0.023	67.270	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	1118	LEU	0	-0.001	0.016	62.349	-0.078	-0.078	0.000	0.000	0.000	0.000
321	A	1119	ARG	1	0.917	0.960	62.670	4.729	4.729	0.000	0.000	0.000	0.000
322	A	1120	MET	0	-0.050	-0.014	63.043	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	1121	LEU	0	0.008	0.005	61.165	-0.068	-0.068	0.000	0.000	0.000	0.000
324	A	1122	GLN	0	-0.019	-0.002	57.545	-0.127	-0.127	0.000	0.000	0.000	0.000
325	A	1123	GLN	0	-0.025	-0.013	58.221	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	1124	LYS	1	0.857	0.922	54.553	5.850	5.850	0.000	0.000	0.000	0.000
327	A	1125	ARG	1	0.843	0.931	60.489	4.896	4.896	0.000	0.000	0.000	0.000
328	A	1126	TRP	0	0.014	-0.007	58.260	0.059	0.059	0.000	0.000	0.000	0.000
329	A	1127	ASP	-1	-0.770	-0.895	64.885	-4.688	-4.688	0.000	0.000	0.000	0.000
330	A	1128	GLU	-1	-0.788	-0.880	68.235	-4.678	-4.678	0.000	0.000	0.000	0.000
331	A	1129	ALA	0	0.019	0.008	65.829	0.053	0.053	0.000	0.000	0.000	0.000
332	A	1130	ALA	0	-0.020	-0.017	67.891	0.032	0.032	0.000	0.000	0.000	0.000
333	A	1131	VAL	0	0.022	0.010	69.725	0.057	0.057	0.000	0.000	0.000	0.000
334	A	1132	ASN	0	-0.071	-0.046	70.919	0.101	0.101	0.000	0.000	0.000	0.000
335	A	1133	LEU	0	-0.006	0.000	67.134	0.046	0.046	0.000	0.000	0.000	0.000
336	A	1134	ALA	0	-0.016	0.004	71.870	0.030	0.030	0.000	0.000	0.000	0.000
337	A	1135	LYS	1	0.935	0.993	74.522	4.214	4.214	0.000	0.000	0.000	0.000
338	A	1136	SER	0	0.002	-0.011	74.013	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	1137	ARG	1	0.999	0.987	76.221	4.088	4.088	0.000	0.000	0.000	0.000
340	A	1138	TRP	0	0.016	-0.012	68.310	0.025	0.025	0.000	0.000	0.000	0.000
341	A	1139	TYR	0	0.010	0.000	73.739	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	1140	ASN	0	0.001	-0.010	75.637	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	1141	GLN	0	0.032	0.023	76.586	0.029	0.029	0.000	0.000	0.000	0.000
344	A	1142	THR	0	0.001	0.012	73.613	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	1143	PRO	0	0.075	0.040	74.118	-0.076	-0.076	0.000	0.000	0.000	0.000
346	A	1144	ASN	0	-0.029	-0.022	74.322	-0.045	-0.045	0.000	0.000	0.000	0.000
347	A	1145	ARG	1	0.828	0.893	66.136	4.772	4.772	0.000	0.000	0.000	0.000
348	A	1146	ALA	0	0.017	0.023	69.654	-0.071	-0.071	0.000	0.000	0.000	0.000
349	A	1147	LYS	1	0.979	0.999	70.037	4.236	4.236	0.000	0.000	0.000	0.000
350	A	1148	ARG	1	0.856	0.939	67.767	4.623	4.623	0.000	0.000	0.000	0.000
351	A	1149	VAL	0	0.033	0.034	64.826	-0.085	-0.085	0.000	0.000	0.000	0.000
352	A	1150	ILE	0	0.000	-0.006	65.569	-0.081	-0.081	0.000	0.000	0.000	0.000
353	A	1151	THR	0	-0.057	-0.044	66.811	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	1152	THR	0	-0.029	-0.017	61.391	-0.063	-0.063	0.000	0.000	0.000	0.000
355	A	1153	PHE	0	0.014	-0.001	61.039	-0.097	-0.097	0.000	0.000	0.000	0.000
356	A	1154	ARG	1	0.869	0.939	63.027	4.640	4.640	0.000	0.000	0.000	0.000
357	A	1155	THR	0	-0.007	-0.021	63.377	-0.048	-0.048	0.000	0.000	0.000	0.000
358	A	1156	GLY	0	-0.007	-0.006	59.367	-0.091	-0.091	0.000	0.000	0.000	0.000
359	A	1157	THR	0	-0.113	-0.060	58.412	-0.112	-0.112	0.000	0.000	0.000	0.000
360	A	1158	TRP	0	0.080	0.012	56.422	0.058	0.058	0.000	0.000	0.000	0.000
361	A	1159	ASP	-1	-0.764	-0.872	61.990	-5.094	-5.094	0.000	0.000	0.000	0.000
362	A	1160	ALA	0	-0.044	-0.003	65.235	0.073	0.073	0.000	0.000	0.000	0.000
363	A	1161	TYR	0	-0.018	-0.061	63.504	0.031	0.031	0.000	0.000	0.000	0.000
364	A	228	SER	0	-0.021	0.002	61.128	0.011	0.011	0.000	0.000	0.000	0.000
365	A	229	GLY	0	0.062	0.041	63.160	-0.036	-0.036	0.000	0.000	0.000	0.000
366	A	230	SER	0	0.026	0.027	66.348	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	231	GLY	0	0.043	0.014	64.149	0.000	0.000	0.000	0.000	0.000	0.000
368	A	232	HIS	0	-0.070	-0.054	64.882	0.023	0.023	0.000	0.000	0.000	0.000
369	A	233	GLN	0	0.003	0.010	63.547	-0.032	-0.032	0.000	0.000	0.000	0.000
370	A	234	LYS	1	0.819	0.900	59.474	5.177	5.177	0.000	0.000	0.000	0.000
371	A	235	ARG	1	0.875	0.936	54.534	5.735	5.735	0.000	0.000	0.000	0.000
372	A	236	LYS	1	0.910	0.935	52.633	5.846	5.846	0.000	0.000	0.000	0.000
373	A	237	ALA	0	-0.025	0.008	51.573	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	238	LEU	0	0.052	0.025	46.374	-0.051	-0.051	0.000	0.000	0.000	0.000
375	A	239	LYN	0	0.059	0.014	46.345	-0.099	-0.099	0.000	0.000	0.000	0.000
376	A	240	PRO	0	0.047	0.015	45.575	-0.112	-0.112	0.000	0.000	0.000	0.000
377	A	241	THR	0	0.019	0.018	42.864	-0.067	-0.067	0.000	0.000	0.000	0.000
378	A	242	VAL	0	-0.003	-0.008	41.302	-0.160	-0.160	0.000	0.000	0.000	0.000
379	A	243	ILE	0	0.007	0.008	40.402	-0.187	-0.187	0.000	0.000	0.000	0.000
380	A	244	LEU	0	0.022	0.021	39.615	-0.156	-0.156	0.000	0.000	0.000	0.000
381	A	245	ILE	0	0.010	0.002	36.503	-0.188	-0.188	0.000	0.000	0.000	0.000
382	A	246	LEU	0	0.006	0.000	35.774	-0.250	-0.250	0.000	0.000	0.000	0.000
383	A	247	ALA	0	0.009	0.013	34.854	-0.272	-0.272	0.000	0.000	0.000	0.000
384	A	248	PHE	0	0.057	0.014	31.803	-0.207	-0.207	0.000	0.000	0.000	0.000
385	A	249	PHE	0	0.013	-0.008	30.306	-0.261	-0.261	0.000	0.000	0.000	0.000
386	A	250	ALA	0	-0.035	-0.007	29.989	-0.387	-0.387	0.000	0.000	0.000	0.000
387	A	251	CYS	0	-0.064	-0.030	29.879	-0.206	-0.206	0.000	0.000	0.000	0.000
388	A	252	TRP	0	0.054	0.023	25.717	-0.431	-0.431	0.000	0.000	0.000	0.000
389	A	253	LEU	0	-0.038	-0.007	25.709	-0.505	-0.505	0.000	0.000	0.000	0.000
390	A	254	PRO	0	0.013	-0.002	24.052	-0.574	-0.574	0.000	0.000	0.000	0.000
391	A	255	TYR	0	0.044	0.027	21.368	-0.782	-0.782	0.000	0.000	0.000	0.000
392	A	256	TYR	0	-0.004	-0.011	20.564	-0.618	-0.618	0.000	0.000	0.000	0.000
393	A	257	ILE	0	-0.027	-0.003	19.974	-0.647	-0.647	0.000	0.000	0.000	0.000
394	A	258	GLY	0	-0.002	0.001	18.039	-0.890	-0.890	0.000	0.000	0.000	0.000
395	A	259	ILE	0	0.048	0.001	16.286	-1.223	-1.223	0.000	0.000	0.000	0.000
396	A	260	SER	0	-0.057	-0.027	15.731	-0.847	-0.847	0.000	0.000	0.000	0.000
397	A	261	ILE	0	0.013	0.015	13.151	-1.303	-1.303	0.000	0.000	0.000	0.000
398	A	262	ASP	-1	-0.839	-0.927	11.784	-26.408	-26.408	0.000	0.000	0.000	0.000
399	A	263	SER	0	-0.009	-0.007	10.903	-2.028	-2.028	0.000	0.000	0.000	0.000
400	A	264	PHE	0	-0.055	-0.051	11.184	-0.803	-0.803	0.000	0.000	0.000	0.000
401	A	265	ILE	0	-0.002	0.005	6.563	-1.607	-1.607	0.000	0.000	0.000	0.000
402	A	266	LEU	0	-0.011	0.009	6.446	-5.646	-5.646	0.000	0.000	0.000	0.000
403	A	267	LEU	0	-0.036	-0.026	6.996	-2.976	-2.976	0.000	0.000	0.000	0.000
404	A	268	GLU	-1	-0.886	-0.918	1.684	-122.809	-126.245	15.537	-7.439	-4.662	-0.096
405	A	269	ILE	0	-0.040	-0.010	6.171	1.272	1.272	0.000	0.000	0.000	0.000
406	A	270	ILE	0	-0.051	-0.021	8.692	1.894	1.894	0.000	0.000	0.000	0.000
407	A	271	LYS	1	0.885	0.943	3.828	46.376	46.569	-0.001	-0.022	-0.171	0.000
408	A	272	GLN	0	0.003	-0.007	6.411	3.130	3.130	0.000	0.000	0.000	0.000
409	A	273	GLY	0	0.025	0.021	5.843	2.979	2.979	0.000	0.000	0.000	0.000
410	A	275	GLU	-1	-0.923	-0.946	8.590	-19.450	-19.450	0.000	0.000	0.000	0.000
411	A	276	PHE	0	0.007	0.011	9.928	1.854	1.854	0.000	0.000	0.000	0.000
412	A	277	GLU	-1	-0.876	-0.942	5.782	-39.654	-39.654	0.000	0.000	0.000	0.000
413	A	278	ASN	0	0.014	-0.018	9.769	0.733	0.733	0.000	0.000	0.000	0.000
414	A	279	THR	0	-0.064	-0.045	12.387	2.190	2.190	0.000	0.000	0.000	0.000
415	A	280	VAL	0	-0.028	-0.012	12.594	1.633	1.633	0.000	0.000	0.000	0.000
416	A	281	HIS	0	0.019	0.007	10.103	2.451	2.451	0.000	0.000	0.000	0.000
417	A	282	LYS	1	0.819	0.895	14.931	18.393	18.393	0.000	0.000	0.000	0.000
418	A	283	TRP	0	-0.027	-0.012	17.835	1.180	1.180	0.000	0.000	0.000	0.000
419	A	284	ILE	0	0.023	0.034	15.389	1.033	1.033	0.000	0.000	0.000	0.000
420	A	285	SER	0	0.003	0.014	18.844	0.710	0.710	0.000	0.000	0.000	0.000
421	A	286	ILE	0	-0.015	-0.009	21.216	0.774	0.774	0.000	0.000	0.000	0.000
422	A	287	THR	0	-0.041	-0.060	21.735	0.577	0.577	0.000	0.000	0.000	0.000
423	A	288	GLU	-1	-0.842	-0.891	22.572	-13.226	-13.226	0.000	0.000	0.000	0.000
424	A	289	ALA	0	-0.014	-0.006	24.459	0.548	0.548	0.000	0.000	0.000	0.000
425	A	290	LEU	0	-0.054	-0.037	27.030	0.545	0.545	0.000	0.000	0.000	0.000
426	A	291	ALA	0	0.057	0.040	27.069	0.454	0.454	0.000	0.000	0.000	0.000
427	A	292	PHE	0	0.019	0.013	27.033	0.512	0.512	0.000	0.000	0.000	0.000
428	A	293	PHE	0	0.000	0.000	31.216	0.438	0.438	0.000	0.000	0.000	0.000
429	A	294	HIS	0	-0.056	-0.036	31.750	0.482	0.482	0.000	0.000	0.000	0.000
430	A	295	CYS	0	-0.033	-0.003	34.363	0.267	0.267	0.000	0.000	0.000	0.000
431	A	296	CYS	0	0.012	-0.004	36.834	0.238	0.238	0.000	0.000	0.000	0.000
432	A	297	LEU	0	-0.014	0.012	35.490	0.291	0.291	0.000	0.000	0.000	0.000
433	A	298	ASN	0	0.035	0.016	39.597	0.385	0.385	0.000	0.000	0.000	0.000
434	A	299	PRO	0	-0.010	-0.004	41.514	0.190	0.190	0.000	0.000	0.000	0.000
435	A	300	ILE	0	0.035	0.026	40.618	0.190	0.190	0.000	0.000	0.000	0.000
436	A	301	LEU	0	-0.033	-0.020	41.309	0.171	0.171	0.000	0.000	0.000	0.000
437	A	302	TYR	0	-0.174	-0.088	45.105	0.137	0.137	0.000	0.000	0.000	0.000
438	A	303	ALA	0	0.008	0.015	47.836	0.094	0.094	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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