FMO DATABASE

FMODB ID: 9M452

Calculation Name: 1C3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0I0

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7308057.103667
FMO2-HF: Nuclear repulsion	7135049.836977
FMO2-HF: Total energy	-173007.26669
FMO2-MP2: Total energy	-173516.181873

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-6.989	-1.749	3.706	-2.89	-6.055	0.001

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.040

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	4	ARG	1	0.872	0.942	2.142	-4.106	-1.693	2.807	-1.857	-3.364	0.004
4	A	5	TYR	0	-0.042	-0.033	2.376	-0.542	1.353	0.887	-0.693	-2.089	-0.001
5	A	6	SER	0	-0.004	0.011	5.002	-0.113	0.109	-0.001	-0.024	-0.196	0.000
6	A	7	LEU	0	0.004	-0.013	6.223	0.601	0.601	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.040	-0.023	9.956	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.019	0.002	13.072	0.054	0.054	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.022	0.020	9.401	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.887	0.918	8.405	0.977	0.977	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.782	-0.855	9.492	-0.856	-0.856	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.016	0.009	12.672	0.089	0.089	0.000	0.000	0.000	0.000
13	A	14	TRP	0	0.035	0.004	8.925	0.124	0.124	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.012	0.008	10.295	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.738	-0.868	12.110	-0.401	-0.401	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.879	-0.919	14.389	-0.358	-0.358	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.003	-0.003	14.615	0.059	0.059	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.832	0.919	14.773	0.440	0.440	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.021	0.004	16.647	0.037	0.037	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.833	0.908	17.301	0.485	0.485	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.915	0.959	14.075	0.566	0.566	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.028	-0.017	18.525	0.029	0.029	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.009	0.009	22.762	0.025	0.025	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.932	-0.974	21.934	-0.291	-0.291	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.016	0.007	23.879	0.018	0.018	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.780	-0.888	26.462	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.039	-0.018	28.766	0.014	0.014	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.034	-0.005	29.346	0.011	0.011	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.059	0.017	30.233	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.014	-0.021	32.659	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.829	0.912	34.221	0.127	0.127	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.002	0.022	34.956	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.045	-0.011	35.395	0.009	0.009	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.797	-0.870	38.578	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.852	-0.879	38.860	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.003	-0.006	39.962	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.071	-0.022	43.028	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.028	-0.004	41.616	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.016	0.008	38.278	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.003	-0.004	42.601	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.905	0.937	42.432	0.075	0.075	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.008	-0.005	41.261	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.001	0.010	37.292	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.007	-0.015	34.158	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.838	-0.894	34.984	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.774	0.865	36.486	0.087	0.087	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.013	0.005	32.000	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.866	0.924	31.704	0.137	0.137	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.076	-0.051	32.017	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.010	0.017	33.902	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.020	0.015	29.041	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.797	0.872	27.468	0.162	0.162	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.007	-0.009	20.648	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.839	-0.906	23.527	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.011	-0.011	17.264	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.823	-0.892	20.734	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.006	0.004	22.400	0.017	0.017	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.018	-0.025	21.356	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.789	0.893	16.475	0.336	0.336	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.783	0.876	21.811	0.194	0.194	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.022	0.014	25.286	0.017	0.017	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.806	-0.916	18.993	-0.248	-0.248	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.847	-0.922	22.614	-0.148	-0.148	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.775	0.889	24.583	0.123	0.123	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.050	-0.055	26.395	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.079	-0.029	23.867	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.025	-0.019	23.421	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.818	-0.904	18.415	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.014	-0.015	21.570	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.006	0.000	23.600	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.028	0.021	23.783	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.024	0.008	22.956	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.026	-0.011	24.996	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.792	-0.878	28.435	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.020	0.009	27.365	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.000	0.003	26.265	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.020	0.010	29.510	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.106	-0.070	31.122	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.048	0.002	27.424	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.016	-0.006	32.841	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.034	0.023	35.640	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.807	-0.896	38.700	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.793	-0.866	37.779	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.030	-0.032	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.794	0.882	36.175	0.074	0.074	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.006	-0.009	37.597	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.019	0.009	28.170	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	HIS	1	0.805	0.899	27.981	0.139	0.139	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.026	-0.004	31.864	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.044	0.031	35.256	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.011	0.000	29.669	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.017	-0.005	28.005	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.023	-0.011	24.549	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.051	0.021	23.277	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.749	-0.840	24.485	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.003	0.006	22.680	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.020	-0.018	19.024	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.769	-0.863	19.673	-0.186	-0.186	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.063	0.030	20.957	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.026	0.013	19.492	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.036	-0.032	15.399	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.004	-0.009	17.599	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.011	0.009	19.968	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.060	-0.011	14.614	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.018	0.003	13.888	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.051	0.041	16.606	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.836	-0.906	17.282	-0.312	-0.312	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.003	-0.020	13.081	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.052	0.023	14.888	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.869	0.913	17.340	0.297	0.297	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.028	-0.002	14.053	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.026	-0.006	11.983	0.014	0.014	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.028	-0.006	15.890	0.044	0.044	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.817	-0.908	19.672	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.005	-0.010	16.402	0.020	0.020	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.015	-0.015	18.258	0.035	0.035	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.830	0.918	19.641	0.193	0.193	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.900	-0.947	20.963	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.027	-0.022	19.096	0.028	0.028	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.077	-0.045	21.557	0.027	0.027	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.868	-0.935	24.673	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.053	-0.025	22.855	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.047	-0.025	22.495	0.016	0.016	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.013	0.007	26.272	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.837	-0.895	28.054	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.028	-0.023	26.203	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.017	-0.009	29.336	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.035	-0.042	31.190	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.801	0.901	29.083	0.026	0.026	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.017	0.006	29.746	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.876	0.948	34.406	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.003	-0.020	36.556	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.031	-0.027	34.558	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.008	-0.002	36.461	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.029	-0.019	33.244	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.013	0.005	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.011	0.010	34.554	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.804	0.873	31.606	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.006	0.002	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	HIS	0	0.020	-0.003	31.924	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.005	0.011	31.246	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.006	0.002	31.971	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.005	0.001	35.364	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.004	0.005	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.823	-0.889	39.110	0.029	0.029	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.002	-0.006	38.898	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.012	0.008	35.202	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.014	-0.011	36.345	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.002	-0.017	27.237	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.055	0.043	31.382	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.001	-0.004	32.371	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.828	0.918	28.446	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.006	0.003	26.611	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.001	0.015	28.032	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.010	0.004	29.326	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.032	-0.024	24.103	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.061	0.029	25.010	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.004	0.007	26.555	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.799	-0.861	22.958	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	MET	0	0.014	0.040	19.447	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.991	0.983	23.234	0.053	0.053	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.802	0.888	25.582	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.002	-0.016	20.199	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.013	0.020	21.747	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.049	0.029	23.277	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.802	0.892	22.375	0.028	0.028	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.025	0.015	17.702	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.799	-0.914	21.146	-0.138	-0.138	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.932	0.957	24.095	0.070	0.070	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.006	0.003	20.129	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.007	-0.002	20.008	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.931	-0.955	22.105	-0.108	-0.108	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.873	-0.936	23.813	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.001	0.004	19.082	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.050	-0.032	22.301	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.024	-0.011	24.493	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.017	0.021	24.564	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.757	0.889	26.326	0.120	0.120	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.044	-0.045	27.928	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.082	0.041	30.767	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.016	0.008	31.768	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.077	-0.055	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.001	-0.016	31.999	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.028	0.028	32.847	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.022	-0.016	33.402	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.013	-0.036	33.960	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.056	-0.012	37.529	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.068	-0.028	35.543	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.023	-0.010	33.858	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.039	0.025	37.290	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.062	0.036	36.779	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.850	-0.935	36.964	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.070	-0.043	35.069	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.748	-0.857	31.668	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.947	-0.972	32.902	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.858	0.925	34.258	0.086	0.086	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.034	0.026	31.107	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.019	-0.003	27.592	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.037	-0.022	29.713	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.098	-0.090	31.077	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.033	-0.011	25.694	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.038	-0.007	26.250	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.075	-0.026	23.600	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.838	0.919	27.748	0.136	0.136	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.073	0.022	29.152	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.778	-0.873	27.463	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.062	-0.030	30.567	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.015	0.007	33.018	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.007	0.025	29.781	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.047	0.030	29.267	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.024	-0.003	27.777	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.054	-0.032	24.428	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.000	-0.003	23.449	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.003	0.014	24.151	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.776	0.822	19.010	0.129	0.129	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.867	-0.934	21.355	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.788	0.864	22.687	0.103	0.103	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.044	0.013	17.505	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.047	0.029	17.862	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.000	0.025	19.216	0.014	0.014	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.027	-0.027	14.222	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.002	-0.013	12.594	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.008	-0.020	15.491	0.035	0.035	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.064	-0.034	18.229	0.021	0.021	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.007	-0.013	11.953	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.021	0.020	14.461	0.016	0.016	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.034	-0.009	15.380	0.032	0.032	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.021	-0.017	15.875	0.015	0.015	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.005	0.002	13.135	0.012	0.012	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.042	0.020	14.851	0.034	0.034	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.020	-0.009	17.886	0.010	0.010	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.003	-0.009	14.663	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.811	-0.855	15.825	0.280	0.280	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.826	0.899	17.203	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.015	0.002	19.697	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.008	0.001	16.765	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.013	-0.020	18.710	0.017	0.017	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.815	-0.891	20.749	0.080	0.080	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.013	-0.002	20.382	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.822	0.892	17.691	-0.265	-0.265	0.000	0.000	0.000	0.000
241	A	242	HIS	0	-0.020	-0.007	21.990	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.043	-0.022	25.499	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.008	-0.001	21.379	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.839	0.906	25.479	-0.133	-0.133	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.037	0.000	26.465	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.776	-0.864	29.338	0.116	0.116	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.069	-0.004	29.480	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.011	-0.012	28.017	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.722	-0.835	29.718	0.053	0.053	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.005	0.001	24.530	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.799	-0.894	24.449	0.082	0.082	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.727	-0.843	17.131	0.180	0.180	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.007	0.001	19.577	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.014	-0.001	19.158	0.020	0.020	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.832	0.894	18.767	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	257	LYS	1	1.034	1.039	19.844	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.020	0.003	23.380	0.012	0.012	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.041	0.023	25.053	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.973	0.971	27.367	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.031	0.021	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.011	0.006	28.164	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.024	0.005	27.699	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.020	-0.005	24.334	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	MET	0	0.027	0.015	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.017	0.012	26.617	0.007	0.007	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.051	0.011	28.009	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.935	0.964	23.939	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.828	0.935	22.670	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.052	0.037	19.143	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.043	0.040	19.003	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.024	-0.004	12.942	0.022	0.022	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.044	-0.040	13.120	0.081	0.081	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.020	-0.004	13.505	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.867	-0.915	14.450	0.329	0.329	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.872	0.940	8.204	-0.328	-0.328	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.006	0.008	10.099	0.073	0.073	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.016	-0.033	12.152	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.047	-0.019	10.060	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.008	-0.003	5.274	0.083	0.083	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.030	-0.017	8.883	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.884	0.952	10.931	-0.546	-0.546	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.007	0.013	5.203	-0.069	-0.069	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.042	-0.002	8.990	-0.132	-0.132	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.828	0.881	11.072	-0.318	-0.318	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.018	0.015	10.794	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.033	0.009	5.750	0.180	0.180	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.011	0.011	12.291	-0.059	-0.059	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.899	-0.943	16.053	0.158	0.158	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.038	0.021	13.807	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.057	-0.054	15.099	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.028	-0.022	17.544	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.940	-0.966	18.975	0.113	0.113	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.054	-0.034	16.706	0.012	0.012	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.037	-0.011	20.687	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.049	-0.008	23.847	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.024	-0.011	22.571	0.004	0.004	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.055	-0.033	26.334	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.008	-0.008	29.427	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.882	-0.951	30.521	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.789	0.865	22.686	0.087	0.087	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.742	-0.835	24.140	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.001	-0.013	20.890	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.022	-0.027	20.317	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.056	0.035	18.419	0.010	0.010	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.018	0.016	16.574	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.070	-0.040	14.876	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.053	0.026	12.935	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.759	-0.857	11.832	-0.168	-0.168	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.840	0.906	11.118	0.158	0.158	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.020	0.019	6.773	-0.199	-0.199	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.015	-0.002	7.551	-0.232	-0.232	0.000	0.000	0.000	0.000
312	A	313	PHE	0	0.004	0.006	9.720	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.054	0.042	6.382	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.869	-0.931	3.484	-2.997	-2.287	0.013	-0.316	-0.406	-0.002
315	A	316	ALA	0	-0.005	0.001	5.421	-0.074	-0.074	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.017	-0.018	8.252	-0.059	-0.059	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.017	-0.029	4.899	0.038	0.038	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.033	-0.030	4.926	0.281	0.281	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.032	-0.003	6.438	0.265	0.265	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.009	-0.012	9.655	0.133	0.133	0.000	0.000	0.000	0.000
321	A	322	TYR	0	0.025	0.017	7.750	0.334	0.334	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.064	-0.027	9.666	0.204	0.204	0.000	0.000	0.000	0.000
323	A	324	ILE	0	0.056	0.037	11.671	0.076	0.076	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.027	0.037	13.195	0.066	0.066	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.063	-0.042	11.294	0.080	0.080	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.000	-0.008	14.018	0.045	0.045	0.000	0.000	0.000	0.000
327	A	328	THR	0	0.008	-0.010	16.665	0.023	0.023	0.000	0.000	0.000	0.000
328	A	329	ASN	0	-0.016	-0.007	16.742	0.013	0.013	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.050	-0.034	16.687	0.019	0.019	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.028	-0.007	19.373	0.009	0.009	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.932	0.979	22.019	0.097	0.097	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.040	-0.027	21.399	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	MET	0	-0.078	-0.014	22.759	0.015	0.015	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.816	0.919	24.233	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.031	0.010	27.439	0.010	0.010	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.052	-0.039	29.490	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.771	-0.890	32.614	0.017	0.017	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.822	-0.894	35.351	0.030	0.030	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.764	0.868	33.239	-0.068	-0.068	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.054	-0.019	30.413	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.906	0.935	35.343	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.949	0.974	39.040	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.034	-0.025	33.889	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.022	-0.009	37.932	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.816	-0.897	40.200	0.037	0.037	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.030	-0.001	36.973	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.030	-0.019	40.916	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.879	0.951	43.415	-0.045	-0.045	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.074	0.026	45.995	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.016	-0.004	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.028	0.004	41.669	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.008	0.015	44.425	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.016	-0.017	46.756	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	GLN	0	0.058	0.030	47.291	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.915	0.972	48.504	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	357	VAL	0	0.026	0.023	51.217	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.048	-0.028	51.246	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.023	-0.018	50.568	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.844	0.920	54.660	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.009	-0.015	56.680	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ILE	0	-0.039	-0.017	55.630	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.901	-0.932	58.656	0.015	0.015	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.776	0.866	60.433	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.006	0.007	62.802	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.017	0.012	61.009	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	THR	0	0.000	-0.009	60.966	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.897	0.931	50.174	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.839	0.889	56.294	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	370	GLU	-1	-0.793	-0.899	57.917	0.023	0.023	0.000	0.000	0.000	0.000
370	A	371	ALA	0	0.042	0.023	57.097	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	TYR	0	-0.033	-0.013	49.580	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.797	-0.878	54.579	0.032	0.032	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.026	-0.006	56.937	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.011	0.010	51.298	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	GLN	0	-0.016	-0.014	51.362	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.905	0.937	52.791	-0.026	-0.026	0.000	0.000	0.000	0.000
377	A	378	ASN	0	-0.008	-0.024	54.483	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.013	0.016	49.000	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.007	-0.002	49.794	0.002	0.002	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.884	0.950	51.212	-0.029	-0.029	0.000	0.000	0.000	0.000
381	A	382	THR	0	0.008	-0.001	48.352	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	TRP	0	-0.064	-0.027	41.086	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.081	-0.041	47.081	0.004	0.004	0.000	0.000	0.000	0.000
384	A	385	SER	0	0.006	0.015	49.722	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.874	-0.960	48.028	0.046	0.046	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.730	0.876	50.429	-0.029	-0.029	0.000	0.000	0.000	0.000
387	A	388	HIS	0	0.007	-0.039	47.479	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.003	0.000	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	LEU	0	-0.006	-0.003	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.787	-0.882	53.891	0.028	0.028	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.016	-0.035	53.216	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.031	-0.003	53.856	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.027	-0.019	57.792	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.874	-0.934	59.501	0.026	0.026	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.830	-0.880	59.729	0.026	0.026	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.797	-0.901	61.807	0.019	0.019	0.000	0.000	0.000	0.000
397	A	398	GLU	-1	-0.851	-0.916	62.754	0.020	0.020	0.000	0.000	0.000	0.000
398	A	399	VAL	0	-0.013	-0.010	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.814	0.912	61.864	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.753	0.871	64.896	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.014	0.012	63.018	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.030	-0.013	59.767	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.012	0.015	63.016	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.873	0.899	59.185	-0.018	-0.018	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.919	-0.955	59.320	0.013	0.013	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-0.744	-0.860	58.276	0.015	0.015	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.021	-0.005	55.625	0.001	0.001	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.822	-0.914	54.837	0.020	0.020	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.893	-0.938	53.543	0.015	0.015	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.073	-0.047	52.275	0.000	0.000	0.000	0.000	0.000	0.000
411	A	412	PHE	0	-0.021	-0.028	49.338	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.772	-0.830	48.605	0.016	0.016	0.000	0.000	0.000	0.000
413	A	414	ILE	0	-0.010	-0.017	42.753	0.001	0.001	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.061	-0.062	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	416	TYR	0	0.043	0.008	46.631	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	417	TYR	0	-0.092	-0.088	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.028	-0.009	40.145	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.866	0.949	43.072	-0.017	-0.017	0.000	0.000	0.000	0.000
419	A	420	HIS	0	0.008	-0.001	43.366	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.012	0.009	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.791	-0.885	39.661	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	423	HIS	0	0.041	0.028	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.034	-0.019	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	PHE	0	0.006	-0.019	33.913	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.894	-0.931	37.466	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	427	ARG	1	0.833	0.912	37.493	0.001	0.001	0.000	0.000	0.000	0.000
427	A	428	PHE	0	-0.055	-0.029	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	GLU	-1	-0.794	-0.855	35.012	-0.041	-0.041	0.000	0.000	0.000	0.000
429	A	430	LYS	1	0.797	0.879	37.745	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)