FMO DATABASE

FMODB ID: JLMN9

Calculation Name: 1L2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2L

Chain ID: A

ChEMBL ID:

UniProt ID: O58328

Base Structure: X-ray

Registration Date: 2023-06-21

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8491478.84582
FMO2-HF: Nuclear repulsion	8317862.664116
FMO2-HF: Total energy	-173616.181704
FMO2-MP2: Total energy	-174134.727518

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:7:TRP)

Summations of interaction energy for fragment #1(A:7:TRP)

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.
-68.274	-51.884	32.913	-16.207	-33.094	-0.057

Interaction energy analysis for fragmet #1(A:7:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.030

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	9	SER	0	-0.040	-0.014	3.452	-3.585	-1.532	-0.008	-0.911	-1.134	0.002
4	A	10	LEU	0	-0.018	-0.023	2.557	-2.916	-0.472	0.995	-0.863	-2.577	0.005
5	A	11	TYR	0	0.004	-0.033	2.756	-1.762	-0.072	0.187	-0.479	-1.398	-0.001
6	A	12	GLU	-1	-0.943	-0.963	5.670	1.317	1.317	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.936	0.962	7.881	-1.260	-1.260	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.004	0.014	7.073	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.005	0.002	9.049	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.823	-0.913	11.278	0.727	0.727	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.898	0.951	11.311	-0.669	-0.669	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.001	-0.004	11.772	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.928	-0.959	14.534	0.446	0.446	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.039	-0.012	16.790	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.111	-0.064	16.625	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.081	0.030	16.841	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.958	0.981	18.685	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.799	0.904	19.149	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.022	0.005	20.265	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.947	0.957	22.998	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.033	0.019	25.759	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.021	-0.002	22.810	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.020	-0.010	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.009	0.008	24.935	0.003	0.003	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.017	-0.036	28.520	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.019	-0.044	30.701	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.104	0.049	29.860	0.002	0.002	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.030	-0.006	31.662	0.014	0.014	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.087	-0.049	33.955	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	36	ILE	0	0.025	0.029	35.242	0.009	0.009	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.860	-0.922	33.063	0.116	0.116	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.017	-0.017	36.504	0.005	0.005	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.028	0.004	33.877	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.858	0.927	38.308	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	41	TYR	0	-0.027	0.012	35.319	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.034	-0.018	40.448	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.974	0.976	43.114	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.925	0.984	45.908	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.863	-0.931	48.347	0.049	0.049	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.897	-0.954	48.840	0.059	0.059	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.021	0.007	46.200	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.752	-0.893	49.863	0.040	0.040	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.931	0.981	52.787	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.771	0.842	50.688	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.036	0.016	50.235	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.883	-0.950	54.385	0.029	0.029	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.806	0.911	57.256	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.022	-0.001	54.882	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.057	0.037	58.110	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.932	0.974	55.985	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.917	-0.979	56.200	0.023	0.023	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.886	-0.954	56.898	0.021	0.021	0.000	0.000	0.000	0.000
53	A	59	VAL	0	-0.030	-0.002	51.514	0.000	0.000	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.004	-0.009	52.236	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	ARG	1	1.018	1.059	52.464	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	62	TYR	0	0.018	0.003	49.957	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.126	-0.071	48.058	0.001	0.001	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-1.025	-1.029	47.889	0.013	0.013	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.973	-0.991	48.358	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.028	-0.010	42.125	0.002	0.002	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.004	0.006	46.691	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.913	0.956	45.314	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.909	-0.958	45.404	0.030	0.030	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.056	-0.025	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.849	-0.951	48.647	0.033	0.033	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.028	0.003	52.110	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.053	0.015	52.054	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.033	0.004	52.046	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	GLN	0	0.078	0.056	50.194	0.002	0.002	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.000	0.040	45.917	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.010	-0.017	47.459	0.002	0.002	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.036	0.009	48.357	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.010	-0.030	44.863	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.050	-0.009	43.441	0.002	0.002	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.003	-0.020	43.821	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	TRP	0	-0.002	0.013	40.175	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.019	-0.010	39.868	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.018	-0.002	40.503	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.901	0.967	41.880	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.948	0.973	40.706	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	87	GLY	0	-0.001	0.010	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.847	0.934	32.513	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.007	-0.007	34.167	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.024	-0.007	36.309	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.928	-0.955	35.725	0.079	0.079	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.018	-0.003	39.051	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.045	0.029	41.037	0.005	0.005	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.003	0.000	43.653	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.015	0.010	46.575	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.052	0.046	49.061	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.955	0.955	51.187	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.856	-0.919	52.686	0.038	0.038	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.013	0.004	49.354	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.887	0.932	46.296	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.965	-0.974	49.489	0.050	0.050	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.020	0.002	50.594	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.055	-0.024	44.532	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.986	1.006	47.717	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	105	LYN	0	-0.003	0.039	48.763	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.104	-0.079	47.116	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.043	0.045	46.614	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TRP	0	-0.060	-0.043	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.883	-0.948	40.002	0.095	0.095	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.924	-0.966	33.605	0.162	0.162	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.029	0.001	37.541	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.957	0.975	29.218	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.008	0.030	30.885	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.044	0.036	31.353	0.008	0.008	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.004	-0.002	30.919	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.041	-0.008	23.947	0.023	0.023	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.017	0.023	26.730	0.016	0.016	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.070	0.003	28.662	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.033	-0.022	24.825	0.012	0.012	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.017	0.006	20.526	0.030	0.030	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.022	0.013	24.834	0.014	0.014	0.000	0.000	0.000	0.000
116	A	122	ASN	0	0.035	0.022	27.181	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.018	0.033	19.498	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.005	-0.017	20.235	0.019	0.019	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.036	0.012	23.229	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.029	-0.031	26.654	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.051	-0.007	21.612	0.007	0.007	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.084	-0.073	17.141	0.025	0.025	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.002	0.015	22.126	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.041	-0.025	20.579	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.015	-0.011	25.028	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.016	0.025	26.402	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.048	-0.018	28.904	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.051	0.007	30.963	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.031	0.037	32.385	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	136	VAL	0	-0.007	-0.014	34.180	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.017	0.001	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.007	-0.004	39.292	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.058	-0.018	38.380	0.005	0.005	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.032	-0.025	41.111	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.906	-0.959	41.951	0.095	0.095	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.011	-0.009	40.591	0.006	0.006	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.002	0.004	35.738	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.007	-0.023	37.374	0.009	0.009	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.078	-0.040	37.406	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.004	0.004	34.557	0.006	0.006	0.000	0.000	0.000	0.000
141	A	147	PHE	0	-0.074	-0.034	31.781	0.009	0.009	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.002	0.009	28.023	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.850	-0.914	32.093	0.162	0.162	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.044	0.008	30.351	0.014	0.014	0.000	0.000	0.000	0.000
145	A	151	PRO	0	-0.109	-0.031	28.467	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	152	ILE	0	0.062	0.021	29.691	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	TYR	0	-0.069	-0.037	31.897	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.027	0.029	33.844	0.003	0.003	0.000	0.000	0.000	0.000
149	A	155	PRO	0	-0.012	-0.007	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.056	-0.025	38.524	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.110	0.067	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.866	-0.916	44.712	0.059	0.059	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.914	0.936	46.469	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	160	GLY	0	-0.004	0.014	48.194	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.812	-0.913	41.789	0.083	0.083	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.035	0.035	37.911	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.877	0.926	38.376	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.008	-0.003	34.471	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.022	-0.006	38.441	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.006	0.007	35.063	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	PRO	0	0.071	0.031	35.183	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.882	0.931	36.433	-0.151	-0.151	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.901	-0.963	40.764	0.104	0.104	0.000	0.000	0.000	0.000
164	A	170	PHE	0	-0.050	-0.018	41.450	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.867	0.918	43.391	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.782	0.882	46.480	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.007	0.013	47.058	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.938	-0.966	45.374	0.082	0.082	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.888	-0.937	44.884	0.057	0.057	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.842	-0.885	43.049	0.087	0.087	0.000	0.000	0.000	0.000
171	A	177	CYS	0	-0.005	0.008	39.812	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.001	0.002	39.502	0.006	0.006	0.000	0.000	0.000	0.000
173	A	179	HIS	1	0.818	0.900	35.856	-0.094	-0.094	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.046	0.006	38.895	0.007	0.007	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.003	-0.012	35.296	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	TYR	0	-0.005	-0.005	38.493	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.807	-0.914	34.258	0.122	0.122	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.030	-0.019	37.562	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.070	0.039	36.191	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.972	0.956	32.024	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.019	-0.022	37.341	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.016	0.011	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.972	0.981	42.307	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	190	VAL	0	-0.023	-0.018	46.016	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.020	-0.010	48.606	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.942	-0.964	51.478	0.027	0.027	0.000	0.000	0.000	0.000
187	A	193	PHE	0	-0.061	-0.041	46.711	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.914	-0.973	42.899	0.044	0.044	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.040	-0.004	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	196	PRO	0	0.018	0.036	38.917	0.004	0.004	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.895	0.922	29.758	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.965	-0.963	31.557	0.119	0.119	0.000	0.000	0.000	0.000
193	A	199	ASN	0	-0.051	-0.050	33.571	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.896	0.959	31.297	-0.115	-0.115	0.000	0.000	0.000	0.000
195	A	201	PHE	0	0.004	0.003	37.095	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	202	ILE	0	0.008	-0.001	34.779	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.036	0.012	39.371	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.008	0.001	39.444	0.005	0.005	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.040	-0.012	41.332	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.737	-0.875	38.599	0.078	0.078	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.925	-0.959	41.677	0.048	0.048	0.000	0.000	0.000	0.000
202	A	208	TYR	0	0.030	0.019	40.535	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	209	ASN	0	-0.047	-0.073	35.825	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	PRO	0	-0.016	0.012	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	211	ILE	0	-0.022	-0.008	38.247	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.066	-0.027	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	213	TYR	0	-0.016	0.002	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.018	-0.022	36.919	0.006	0.006	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.823	0.886	39.146	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.809	-0.917	41.154	0.043	0.043	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.864	-0.928	41.492	0.067	0.067	0.000	0.000	0.000	0.000
212	A	218	TRP	0	-0.030	-0.021	32.946	0.001	0.001	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.051	-0.015	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.946	-0.971	41.317	0.035	0.035	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.840	0.916	41.664	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	222	PHE	0	0.044	0.018	32.136	0.005	0.005	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.884	-0.936	36.421	0.054	0.054	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.955	-0.997	36.568	0.064	0.064	0.000	0.000	0.000	0.000
219	A	225	ILE	0	-0.013	-0.006	34.515	0.006	0.006	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.015	0.011	32.522	0.008	0.008	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.931	0.967	31.925	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.802	0.920	33.025	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.083	-0.033	28.104	0.011	0.011	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.916	-0.968	22.806	0.182	0.182	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.021	-0.012	20.215	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.021	0.014	24.297	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.000	0.007	21.191	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	ILE	0	-0.033	-0.014	24.604	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	235	SER	0	0.036	0.001	25.851	0.008	0.008	0.000	0.000	0.000	0.000
230	A	236	GLY	0	0.008	-0.007	27.826	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	237	LEU	0	0.019	-0.002	28.827	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	238	HIS	0	0.004	0.010	28.953	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.005	-0.011	31.032	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.055	0.004	34.493	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	241	THR	0	0.062	0.018	36.261	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	242	GLN	0	-0.049	-0.060	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.963	-0.979	40.618	0.008	0.008	0.000	0.000	0.000	0.000
238	A	244	ASN	0	0.023	0.021	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	245	HIS	1	0.857	0.906	37.305	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	GLY	0	0.002	-0.005	38.835	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.935	0.960	40.425	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.086	0.063	37.009	0.000	0.000	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.050	0.037	33.767	0.003	0.003	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.843	0.930	36.045	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.030	0.018	38.049	0.000	0.000	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.066	0.036	31.457	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ARG	1	0.905	0.947	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.925	-0.978	34.552	0.025	0.025	0.000	0.000	0.000	0.000
249	A	255	HIS	0	0.054	0.048	33.242	0.004	0.004	0.000	0.000	0.000	0.000
250	A	256	LEU	0	-0.002	0.009	28.351	0.003	0.003	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.913	0.962	31.096	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.063	0.046	33.356	0.001	0.001	0.000	0.000	0.000	0.000
253	A	259	LEU	0	-0.025	-0.019	28.253	0.003	0.003	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.030	-0.025	28.530	0.006	0.006	0.000	0.000	0.000	0.000
255	A	261	ASP	-1	-0.954	-0.972	29.992	0.023	0.023	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.095	-0.045	31.480	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.044	-0.009	28.210	0.006	0.006	0.000	0.000	0.000	0.000
258	A	264	ILE	0	-0.071	-0.019	26.480	0.011	0.011	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.871	0.953	20.365	-0.134	-0.134	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.042	0.016	23.925	0.016	0.016	0.000	0.000	0.000	0.000
261	A	267	HIS	0	0.035	0.024	17.671	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.016	0.008	21.701	0.000	0.000	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.755	-0.841	18.810	0.194	0.194	0.000	0.000	0.000	0.000
264	A	270	PHE	0	-0.045	-0.045	21.536	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	271	ALA	0	0.045	0.031	23.572	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	272	PHE	0	-0.008	-0.019	25.194	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.026	-0.008	27.394	0.007	0.007	0.000	0.000	0.000	0.000
268	A	274	PRO	0	-0.024	-0.001	30.518	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.750	-0.886	33.328	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.887	-0.963	33.253	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	277	VAL	0	-0.037	0.000	34.037	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	278	VAL	0	-0.021	-0.009	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.896	0.950	28.457	0.029	0.029	0.000	0.000	0.000	0.000
274	A	280	LEU	0	0.033	0.016	30.006	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	281	GLU	-1	-0.880	-0.926	31.302	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	282	ILE	0	-0.017	-0.006	27.263	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	VAL	0	0.050	0.030	26.460	0.004	0.004	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.943	0.965	27.401	0.048	0.048	0.000	0.000	0.000	0.000
279	A	285	LEU	0	-0.044	-0.003	29.562	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	286	LEU	0	0.066	0.031	23.222	0.007	0.007	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.819	0.933	25.576	0.037	0.037	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.116	-0.057	27.621	0.001	0.001	0.000	0.000	0.000	0.000
283	A	289	PHE	0	0.004	0.015	23.867	0.010	0.010	0.000	0.000	0.000	0.000
284	A	290	TYR	0	-0.114	-0.061	18.404	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.044	-0.066	18.109	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	292	VAL	0	0.007	0.020	18.769	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	GLY	0	-0.010	-0.005	17.036	0.006	0.006	0.000	0.000	0.000	0.000
288	A	294	LEU	0	0.020	0.015	16.902	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	295	ASN	0	0.045	0.044	16.603	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.822	-0.954	17.275	0.013	0.013	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.010	0.008	19.081	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.857	-0.946	21.139	0.086	0.086	0.000	0.000	0.000	0.000
293	A	299	LEU	0	0.005	0.016	17.528	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.029	0.012	21.269	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	301	SER	0	-0.031	-0.024	23.665	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.007	-0.008	23.714	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	303	VAL	0	0.015	0.025	23.354	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	304	SER	0	0.002	-0.009	25.400	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.078	-0.026	28.542	0.001	0.001	0.000	0.000	0.000	0.000
300	A	306	MET	0	-0.116	-0.040	25.793	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	307	GLY	0	-0.039	-0.016	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.904	-0.936	26.115	-0.195	-0.195	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.925	0.949	27.436	0.100	0.100	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.895	-0.959	26.891	-0.187	-0.187	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.007	-0.006	21.671	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	312	ALA	0	-0.001	-0.014	23.710	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.870	-0.932	24.339	-0.144	-0.144	0.000	0.000	0.000	0.000
308	A	314	ARG	1	0.925	0.999	21.698	0.315	0.315	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.056	-0.023	19.120	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.016	-0.008	19.775	0.009	0.009	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.114	-0.076	22.188	0.008	0.008	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.856	0.926	18.858	0.343	0.343	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.890	-0.924	17.925	-0.091	-0.091	0.000	0.000	0.000	0.000
314	A	320	PRO	0	0.015	-0.015	12.813	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	321	ALA	0	0.013	0.013	15.509	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.837	-0.917	14.650	-0.670	-0.670	0.000	0.000	0.000	0.000
317	A	323	PRO	0	0.028	0.019	11.512	0.053	0.053	0.000	0.000	0.000	0.000
318	A	324	ILE	0	0.036	0.016	13.467	0.011	0.011	0.000	0.000	0.000	0.000
319	A	325	ALA	0	0.015	0.018	15.715	0.067	0.067	0.000	0.000	0.000	0.000
320	A	326	VAL	0	0.017	0.000	14.168	0.056	0.056	0.000	0.000	0.000	0.000
321	A	327	ILE	0	-0.003	-0.001	11.422	0.061	0.061	0.000	0.000	0.000	0.000
322	A	328	GLU	-1	-0.906	-0.950	15.592	-0.381	-0.381	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.005	-0.002	19.162	0.045	0.045	0.000	0.000	0.000	0.000
324	A	330	LEU	0	-0.051	-0.034	14.042	0.047	0.047	0.000	0.000	0.000	0.000
325	A	331	LEU	0	0.027	-0.001	17.322	0.035	0.035	0.000	0.000	0.000	0.000
326	A	332	LYS	1	0.896	0.965	19.641	0.171	0.171	0.000	0.000	0.000	0.000
327	A	333	LEU	0	0.016	0.000	20.566	0.023	0.023	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.029	0.017	18.407	0.026	0.026	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.932	0.988	21.730	0.209	0.209	0.000	0.000	0.000	0.000
330	A	336	GLU	-1	-0.963	-0.989	24.644	-0.079	-0.079	0.000	0.000	0.000	0.000
331	A	337	THR	0	-0.078	-0.056	23.780	0.019	0.019	0.000	0.000	0.000	0.000
332	A	338	GLY	0	0.016	0.002	23.710	0.013	0.013	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.029	-0.001	19.754	0.008	0.008	0.000	0.000	0.000	0.000
334	A	340	LYS	1	0.942	0.972	19.902	0.002	0.002	0.000	0.000	0.000	0.000
335	A	341	ARG	1	0.864	0.923	12.847	-0.274	-0.274	0.000	0.000	0.000	0.000
336	A	342	ILE	0	0.029	0.023	15.265	0.015	0.015	0.000	0.000	0.000	0.000
337	A	343	HIS	0	-0.027	-0.019	10.965	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.023	0.011	12.168	0.012	0.012	0.000	0.000	0.000	0.000
339	A	345	HIS	0	-0.080	-0.046	11.722	0.127	0.127	0.000	0.000	0.000	0.000
340	A	346	THR	0	0.081	0.042	12.895	-0.110	-0.110	0.000	0.000	0.000	0.000
341	A	347	TYR	0	-0.011	-0.006	13.238	0.159	0.159	0.000	0.000	0.000	0.000
342	A	348	GLY	0	0.051	-0.012	11.055	-0.122	-0.122	0.000	0.000	0.000	0.000
343	A	349	TYR	0	-0.053	-0.064	7.960	0.152	0.152	0.000	0.000	0.000	0.000
344	A	350	TYR	0	-0.016	0.003	7.784	-0.135	-0.135	0.000	0.000	0.000	0.000
345	A	351	LEU	0	-0.018	-0.011	7.359	-0.018	-0.018	0.000	0.000	0.000	0.000
346	A	352	ALA	0	0.009	0.002	8.753	0.090	0.090	0.000	0.000	0.000	0.000
347	A	353	LEU	0	0.005	0.012	10.226	-0.141	-0.141	0.000	0.000	0.000	0.000
348	A	354	THR	0	-0.014	-0.019	12.436	0.045	0.045	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.866	0.962	14.565	0.088	0.088	0.000	0.000	0.000	0.000
350	A	356	GLU	-1	-0.804	-0.896	14.779	0.050	0.050	0.000	0.000	0.000	0.000
351	A	357	LYS	1	0.945	0.968	13.419	0.139	0.139	0.000	0.000	0.000	0.000
352	A	358	GLY	0	0.021	0.003	12.168	0.038	0.038	0.000	0.000	0.000	0.000
353	A	359	GLU	-1	-0.877	-0.943	8.515	0.517	0.517	0.000	0.000	0.000	0.000
354	A	360	HIS	0	-0.024	-0.005	8.284	0.105	0.105	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.044	0.034	9.014	0.077	0.077	0.000	0.000	0.000	0.000
356	A	362	ARG	1	0.854	0.915	2.589	-2.415	-1.410	0.291	-0.343	-0.952	0.003
357	A	363	ASP	-1	-0.864	-0.946	5.674	1.227	1.227	0.000	0.000	0.000	0.000
358	A	364	ALA	0	0.027	0.019	7.743	0.089	0.089	0.000	0.000	0.000	0.000
359	A	365	LEU	0	-0.042	-0.009	6.154	0.015	0.015	0.000	0.000	0.000	0.000
360	A	366	LEU	0	0.024	0.020	2.637	-1.152	0.008	0.473	-0.352	-1.280	0.001
361	A	367	PHE	0	0.024	0.014	6.400	-0.099	-0.099	0.000	0.000	0.000	0.000
362	A	368	SER	0	-0.036	-0.036	9.718	-0.096	-0.096	0.000	0.000	0.000	0.000
363	A	369	ALA	0	0.022	0.007	7.748	-0.117	-0.117	0.000	0.000	0.000	0.000
364	A	370	LEU	0	-0.012	0.010	8.115	-0.093	-0.093	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.023	0.019	10.840	-0.112	-0.112	0.000	0.000	0.000	0.000
366	A	372	ALA	0	-0.034	-0.020	13.020	-0.092	-0.092	0.000	0.000	0.000	0.000
367	A	373	ALA	0	0.004	-0.013	11.131	-0.086	-0.086	0.000	0.000	0.000	0.000
368	A	374	THR	0	0.034	0.014	13.270	-0.069	-0.069	0.000	0.000	0.000	0.000
369	A	375	LYS	1	0.910	0.955	15.752	-0.383	-0.383	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.066	-0.010	15.924	-0.054	-0.054	0.000	0.000	0.000	0.000
371	A	377	MET	0	-0.059	-0.024	15.642	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	378	LYS	1	0.926	0.974	18.594	-0.441	-0.441	0.000	0.000	0.000	0.000
373	A	379	GLY	0	0.004	0.006	20.541	-0.035	-0.035	0.000	0.000	0.000	0.000
374	A	380	ASN	0	-0.060	-0.065	21.917	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	381	ILE	0	-0.043	-0.003	17.810	0.014	0.014	0.000	0.000	0.000	0.000
376	A	382	GLU	-1	-0.926	-0.957	21.514	0.252	0.252	0.000	0.000	0.000	0.000
377	A	383	LYS	1	0.964	0.977	22.377	-0.347	-0.347	0.000	0.000	0.000	0.000
378	A	384	LEU	0	0.028	0.021	17.116	0.028	0.028	0.000	0.000	0.000	0.000
379	A	385	SER	0	0.016	-0.012	17.982	0.035	0.035	0.000	0.000	0.000	0.000
380	A	386	ASP	-1	-0.873	-0.943	18.133	0.461	0.461	0.000	0.000	0.000	0.000
381	A	387	ILE	0	-0.029	-0.002	13.023	0.035	0.035	0.000	0.000	0.000	0.000
382	A	388	ARG	1	0.858	0.922	13.304	-0.682	-0.682	0.000	0.000	0.000	0.000
383	A	389	GLU	-1	-0.922	-0.965	13.314	0.604	0.604	0.000	0.000	0.000	0.000
384	A	390	GLY	0	-0.044	-0.027	11.472	0.027	0.027	0.000	0.000	0.000	0.000
385	A	391	LEU	0	-0.033	-0.029	8.750	0.095	0.095	0.000	0.000	0.000	0.000
386	A	392	ALA	0	0.011	0.025	8.857	0.177	0.177	0.000	0.000	0.000	0.000
387	A	393	VAL	0	-0.049	-0.022	10.150	-0.081	-0.081	0.000	0.000	0.000	0.000
388	A	394	PRO	0	0.080	0.079	8.048	0.238	0.238	0.000	0.000	0.000	0.000
389	A	395	ILE	0	0.063	0.076	2.319	0.716	-1.611	6.013	-1.242	-2.445	-0.002
390	A	396	GLY	0	0.024	0.015	6.313	-0.373	-0.373	0.000	0.000	0.000	0.000
391	A	397	GLU	-1	-0.890	-0.963	7.977	-0.062	-0.062	0.000	0.000	0.000	0.000
392	A	398	GLN	0	0.007	-0.012	9.474	-0.328	-0.328	0.000	0.000	0.000	0.000
393	A	399	GLY	0	0.025	0.019	7.499	-0.178	-0.178	0.000	0.000	0.000	0.000
394	A	400	LEU	0	0.009	-0.006	4.442	-0.949	-0.715	-0.001	-0.009	-0.223	0.000
395	A	401	GLU	-1	-0.970	-0.981	6.228	-2.234	-2.234	0.000	0.000	0.000	0.000
396	A	402	VAL	0	-0.028	-0.003	7.409	-0.057	-0.057	0.000	0.000	0.000	0.000
397	A	403	GLU	-1	-0.851	-0.922	1.925	-42.595	-38.595	9.436	-6.864	-6.572	-0.097
398	A	404	LYS	1	0.974	0.987	6.083	2.225	2.225	0.000	0.000	0.000	0.000
399	A	405	ILE	0	-0.064	-0.033	8.270	0.426	0.426	0.000	0.000	0.000	0.000
400	A	406	LEU	0	0.023	-0.001	6.994	0.319	0.319	0.000	0.000	0.000	0.000
401	A	407	GLU	-1	-0.956	-0.970	5.620	-6.326	-6.326	0.000	0.000	0.000	0.000
402	A	408	LYS	1	0.818	0.915	8.839	1.910	1.910	0.000	0.000	0.000	0.000
403	A	409	GLU	-1	-0.958	-0.961	11.991	-0.705	-0.705	0.000	0.000	0.000	0.000
404	A	410	PHE	0	0.007	0.000	10.064	0.236	0.236	0.000	0.000	0.000	0.000
405	A	411	SER	0	-0.054	-0.029	10.491	-0.185	-0.185	0.000	0.000	0.000	0.000
406	A	412	LEU	0	-0.029	-0.013	5.157	0.285	0.285	0.000	0.000	0.000	0.000
407	A	413	ARG	1	0.932	0.962	7.193	0.527	0.527	0.000	0.000	0.000	0.000
408	A	414	ASP	-1	-0.884	-0.937	4.016	-0.524	-0.051	0.008	-0.104	-0.376	0.000
409	A	415	GLY	0	0.047	0.023	1.941	0.396	1.116	3.421	-2.189	-1.952	0.007
410	A	416	ILE	0	-0.037	0.005	2.921	2.800	1.219	0.037	1.777	-0.233	0.000
411	A	417	GLY	0	0.052	0.015	6.212	-0.222	-0.222	0.000	0.000	0.000	0.000
412	A	418	SER	0	-0.097	-0.045	9.533	0.227	0.227	0.000	0.000	0.000	0.000
413	A	419	ILE	0	0.054	0.027	12.755	-0.080	-0.080	0.000	0.000	0.000	0.000
414	A	420	GLU	-1	-0.924	-0.958	15.696	-0.263	-0.263	0.000	0.000	0.000	0.000
415	A	421	ASP	-1	-0.959	-0.993	18.335	-0.132	-0.132	0.000	0.000	0.000	0.000
416	A	422	TYR	0	-0.032	-0.028	14.999	0.047	0.047	0.000	0.000	0.000	0.000
417	A	423	GLN	0	-0.013	-0.013	8.932	-0.087	-0.087	0.000	0.000	0.000	0.000
418	A	424	LEU	0	0.006	0.002	8.229	0.087	0.087	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.071	-0.034	5.619	-0.217	-0.217	0.000	0.000	0.000	0.000
420	A	426	PHE	0	0.073	0.001	2.675	-0.607	1.045	0.369	-0.487	-1.534	0.003
421	A	427	ILE	0	-0.015	-0.009	2.086	-3.210	-1.650	5.925	-2.346	-5.139	-0.004
422	A	428	PRO	0	0.007	0.031	2.794	-7.967	-4.797	5.768	-1.791	-7.147	0.026
423	A	429	THR	0	-0.019	0.053	5.117	0.458	0.595	-0.001	-0.004	-0.132	0.000
424	A	430	LYS	1	0.796	0.825	7.241	-1.019	-1.019	0.000	0.000	0.000	0.000
425	A	440	GLY	0	0.072	0.013	17.162	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	441	ILE	0	-0.085	-0.045	18.074	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.075	0.082	17.681	-0.031	-0.031	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.802	-0.946	17.845	0.221	0.221	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.054	-0.044	17.183	0.009	0.009	0.000	0.000	0.000	0.000
430	A	445	ILE	0	-0.016	0.015	12.640	0.033	0.033	0.000	0.000	0.000	0.000
431	A	446	SER	0	0.004	-0.013	14.275	0.047	0.047	0.000	0.000	0.000	0.000
432	A	447	SER	0	0.031	0.010	15.840	-0.020	-0.020	0.000	0.000	0.000	0.000
433	A	448	SER	0	-0.024	-0.020	14.716	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	449	ALA	0	-0.003	0.025	11.683	0.018	0.018	0.000	0.000	0.000	0.000
435	A	450	PHE	0	-0.019	-0.008	13.063	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	451	VAL	0	0.032	0.002	15.927	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	452	SER	0	-0.009	-0.017	13.013	0.007	0.007	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.771	-0.872	12.649	0.269	0.269	0.000	0.000	0.000	0.000
439	A	454	PHE	0	-0.003	-0.016	13.848	-0.034	-0.034	0.000	0.000	0.000	0.000
440	A	455	SER	0	-0.043	-0.006	16.098	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	456	LEU	0	-0.049	-0.031	12.196	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	457	HIS	0	-0.073	-0.026	14.624	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TRP)