FMO DATABASE

FMODB ID: N1L5Q

Calculation Name: 4C5I-A-Xray372

Preferred Name: MBT domain-containing protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4C5I

Chain ID: A

ChEMBL ID: CHEMBL1287625

UniProt ID: Q05BQ5

Base Structure: X-ray

Registration Date: 2023-03-14

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	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7481491.327792
FMO2-HF: Nuclear repulsion	7308716.754607
FMO2-HF: Total energy	-172774.573185
FMO2-MP2: Total energy	-173269.497399

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:135:ALA)

Summations of interaction energy for fragment #1(A:135:ALA)

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.
0.092000000000001	1.512	-0.015	-0.661	-0.744	0

Interaction energy analysis for fragmet #1(A:135:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.017

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].
3	A	137	SER	0	0.005	0.012	3.885	0.391	1.811	-0.015	-0.661	-0.744
4	A	138	MET	0	-0.028	-0.016	6.077	-0.524	-0.524	0.000	0.000	0.000
5	A	139	GLU	-1	-0.899	-0.941	9.570	0.782	0.782	0.000	0.000	0.000
6	A	140	GLY	0	0.002	0.001	11.816	-0.088	-0.088	0.000	0.000	0.000
7	A	141	PHE	0	0.008	-0.002	13.134	0.073	0.073	0.000	0.000	0.000
8	A	142	SER	0	0.026	0.010	13.576	-0.013	-0.013	0.000	0.000	0.000
9	A	143	TRP	0	0.041	-0.013	14.209	0.044	0.044	0.000	0.000	0.000
10	A	144	GLY	0	0.026	0.007	15.507	0.004	0.004	0.000	0.000	0.000
11	A	145	ASN	0	0.002	-0.004	10.756	-0.044	-0.044	0.000	0.000	0.000
12	A	146	TYR	0	-0.053	-0.033	10.749	0.116	0.116	0.000	0.000	0.000
13	A	147	ILE	0	0.009	-0.004	11.882	-0.009	-0.009	0.000	0.000	0.000
14	A	148	ASN	0	0.005	-0.005	12.832	-0.089	-0.089	0.000	0.000	0.000
15	A	149	SER	0	-0.029	-0.023	7.237	0.119	0.119	0.000	0.000	0.000
16	A	150	ASN	0	-0.055	-0.027	8.807	-0.081	-0.081	0.000	0.000	0.000
17	A	151	SER	0	-0.060	-0.027	10.910	-0.069	-0.069	0.000	0.000	0.000
18	A	152	PHE	0	0.013	0.016	12.722	-0.036	-0.036	0.000	0.000	0.000
19	A	153	ILE	0	0.016	0.006	16.242	0.016	0.016	0.000	0.000	0.000
20	A	154	ALA	0	0.016	0.011	20.018	-0.009	-0.009	0.000	0.000	0.000
21	A	155	ALA	0	0.035	0.019	22.032	-0.002	-0.002	0.000	0.000	0.000
22	A	156	PRO	0	-0.018	-0.010	25.703	0.006	0.006	0.000	0.000	0.000
23	A	157	VAL	0	0.056	0.017	27.859	-0.007	-0.007	0.000	0.000	0.000
24	A	158	THR	0	-0.001	0.001	30.399	-0.004	-0.004	0.000	0.000	0.000
25	A	159	CYS	0	-0.065	-0.018	30.046	-0.004	-0.004	0.000	0.000	0.000
26	A	160	PHE	0	-0.014	-0.001	27.111	-0.005	-0.005	0.000	0.000	0.000
27	A	161	LYS	1	0.907	0.936	33.061	-0.037	-0.037	0.000	0.000	0.000
28	A	162	HIS	0	-0.018	0.012	32.752	0.000	0.000	0.000	0.000	0.000
29	A	163	ALA	0	0.003	0.011	32.143	0.000	0.000	0.000	0.000	0.000
30	A	164	PRO	0	0.035	0.010	32.741	0.000	0.000	0.000	0.000	0.000
31	A	165	MET	0	-0.003	0.013	33.576	0.003	0.003	0.000	0.000	0.000
32	A	166	GLY	0	0.033	0.039	34.440	0.002	0.002	0.000	0.000	0.000
33	A	167	THR	0	-0.038	-0.023	35.458	0.000	0.000	0.000	0.000	0.000
34	A	168	CYS	0	-0.101	-0.049	37.196	-0.002	-0.002	0.000	0.000	0.000
35	A	169	TRP	0	0.111	0.019	29.083	0.003	0.003	0.000	0.000	0.000
36	A	170	GLY	0	-0.017	0.004	34.250	0.003	0.003	0.000	0.000	0.000
37	A	171	ASP	-1	-0.896	-0.950	35.867	0.061	0.061	0.000	0.000	0.000
38	A	172	ILE	0	-0.066	-0.010	30.262	0.005	0.005	0.000	0.000	0.000
39	A	173	SER	0	-0.003	-0.014	30.146	-0.001	-0.001	0.000	0.000	0.000
40	A	174	GLU	-1	-0.805	-0.914	24.706	0.138	0.138	0.000	0.000	0.000
41	A	175	ASN	0	-0.093	-0.059	28.441	-0.006	-0.006	0.000	0.000	0.000
42	A	176	VAL	0	-0.059	0.000	30.346	-0.006	-0.006	0.000	0.000	0.000
43	A	177	ARG	1	0.846	0.898	30.798	-0.092	-0.092	0.000	0.000	0.000
44	A	178	VAL	0	0.002	0.007	30.110	-0.008	-0.008	0.000	0.000	0.000
45	A	179	GLU	-1	-0.788	-0.890	32.618	0.087	0.087	0.000	0.000	0.000
46	A	180	VAL	0	0.020	-0.001	28.522	-0.002	-0.002	0.000	0.000	0.000
47	A	181	PRO	0	-0.008	-0.002	29.512	-0.002	-0.002	0.000	0.000	0.000
48	A	182	ASN	0	-0.019	-0.001	29.031	0.022	0.022	0.000	0.000	0.000
49	A	183	THR	0	-0.027	-0.027	25.083	-0.001	-0.001	0.000	0.000	0.000
50	A	184	ASP	-1	-0.771	-0.846	25.304	0.187	0.187	0.000	0.000	0.000
51	A	185	CYS	0	0.012	-0.006	26.977	-0.016	-0.016	0.000	0.000	0.000
52	A	186	SER	0	-0.023	-0.013	29.880	0.005	0.005	0.000	0.000	0.000
53	A	187	LEU	0	-0.005	0.002	31.692	-0.006	-0.006	0.000	0.000	0.000
54	A	188	PRO	0	0.004	0.012	33.115	0.005	0.005	0.000	0.000	0.000
55	A	189	THR	0	-0.014	-0.019	35.049	-0.002	-0.002	0.000	0.000	0.000
56	A	190	LYS	1	0.905	0.947	31.132	-0.106	-0.106	0.000	0.000	0.000
57	A	191	VAL	0	0.011	0.010	33.788	-0.008	-0.008	0.000	0.000	0.000
58	A	192	PHE	0	-0.006	0.002	33.309	0.007	0.007	0.000	0.000	0.000
59	A	193	TRP	0	-0.029	-0.023	30.287	-0.008	-0.008	0.000	0.000	0.000
60	A	194	ILE	0	0.041	0.026	32.370	0.001	0.001	0.000	0.000	0.000
61	A	195	ALA	0	0.027	0.012	27.443	0.009	0.009	0.000	0.000	0.000
62	A	196	GLY	0	0.003	0.005	27.908	-0.013	-0.013	0.000	0.000	0.000
63	A	197	ILE	0	-0.030	-0.005	25.820	0.015	0.015	0.000	0.000	0.000
64	A	198	VAL	0	-0.021	-0.011	21.330	-0.012	-0.012	0.000	0.000	0.000
65	A	199	LYS	1	0.912	0.960	16.375	-0.269	-0.269	0.000	0.000	0.000
66	A	200	LEU	0	-0.032	-0.007	22.503	0.007	0.007	0.000	0.000	0.000
67	A	201	ALA	0	-0.023	-0.018	20.731	-0.002	-0.002	0.000	0.000	0.000
68	A	202	GLY	0	0.020	0.022	22.722	0.001	0.001	0.000	0.000	0.000
69	A	203	TYR	0	-0.020	-0.059	25.613	-0.002	-0.002	0.000	0.000	0.000
70	A	204	ASN	0	-0.010	0.006	20.932	-0.003	-0.003	0.000	0.000	0.000
71	A	205	ALA	0	0.013	-0.001	23.576	-0.004	-0.004	0.000	0.000	0.000
72	A	206	LEU	0	0.006	0.016	18.372	0.009	0.009	0.000	0.000	0.000
73	A	207	LEU	0	-0.010	-0.008	21.790	-0.026	-0.026	0.000	0.000	0.000
74	A	208	ARG	1	0.840	0.879	20.561	-0.201	-0.201	0.000	0.000	0.000
75	A	209	TYR	0	0.014	-0.006	24.482	-0.017	-0.017	0.000	0.000	0.000
76	A	210	GLU	-1	-0.803	-0.894	27.365	0.114	0.114	0.000	0.000	0.000
77	A	211	GLY	0	0.021	0.006	29.960	-0.003	-0.003	0.000	0.000	0.000
78	A	212	PHE	0	0.082	0.039	23.558	-0.007	-0.007	0.000	0.000	0.000
79	A	213	GLU	-1	-0.790	-0.842	25.868	0.125	0.125	0.000	0.000	0.000
80	A	214	ASN	0	-0.013	-0.012	23.301	0.003	0.003	0.000	0.000	0.000
81	A	215	ASP	-1	-0.906	-0.938	21.122	0.259	0.259	0.000	0.000	0.000
82	A	216	SER	0	0.033	0.008	16.757	-0.016	-0.016	0.000	0.000	0.000
83	A	217	GLY	0	-0.040	-0.007	17.696	0.039	0.039	0.000	0.000	0.000
84	A	218	LEU	0	-0.042	-0.028	18.538	0.017	0.017	0.000	0.000	0.000
85	A	219	ASP	-1	-0.761	-0.844	18.236	0.244	0.244	0.000	0.000	0.000
86	A	220	PHE	0	-0.041	-0.019	18.582	0.035	0.035	0.000	0.000	0.000
87	A	221	TRP	0	0.009	0.016	15.994	-0.044	-0.044	0.000	0.000	0.000
88	A	222	CYS	0	-0.085	-0.026	20.530	-0.012	-0.012	0.000	0.000	0.000
89	A	223	ASN	0	0.063	0.016	23.574	-0.006	-0.006	0.000	0.000	0.000
90	A	224	ILE	0	0.010	-0.002	25.905	-0.005	-0.005	0.000	0.000	0.000
91	A	225	CYS	0	-0.010	0.006	28.831	-0.007	-0.007	0.000	0.000	0.000
92	A	226	GLY	0	0.039	0.029	29.708	-0.005	-0.005	0.000	0.000	0.000
93	A	227	SER	0	0.001	-0.015	30.582	0.001	0.001	0.000	0.000	0.000
94	A	228	ASP	-1	-0.818	-0.925	31.054	0.100	0.100	0.000	0.000	0.000
95	A	229	ILE	0	0.013	0.024	28.259	0.006	0.006	0.000	0.000	0.000
96	A	230	HIS	1	0.804	0.911	32.322	-0.098	-0.098	0.000	0.000	0.000
97	A	231	PRO	0	0.074	0.038	35.226	0.004	0.004	0.000	0.000	0.000
98	A	232	VAL	0	0.013	-0.010	36.010	-0.001	-0.001	0.000	0.000	0.000
99	A	233	GLY	0	0.020	0.012	37.920	-0.001	-0.001	0.000	0.000	0.000
100	A	234	TRP	0	-0.039	0.000	37.243	-0.002	-0.002	0.000	0.000	0.000
101	A	235	CYS	0	-0.054	-0.027	38.298	-0.002	-0.002	0.000	0.000	0.000
102	A	236	ALA	0	0.003	0.002	40.449	-0.003	-0.003	0.000	0.000	0.000
103	A	237	ALA	0	-0.017	-0.004	43.188	-0.003	-0.003	0.000	0.000	0.000
104	A	238	SER	0	-0.060	-0.033	43.033	-0.004	-0.004	0.000	0.000	0.000
105	A	239	GLY	0	-0.029	-0.006	45.118	-0.001	-0.001	0.000	0.000	0.000
106	A	240	LYS	1	0.920	0.950	40.423	-0.069	-0.069	0.000	0.000	0.000
107	A	241	PRO	0	-0.001	0.009	39.816	0.001	0.001	0.000	0.000	0.000
108	A	242	LEU	0	-0.005	-0.004	36.006	0.004	0.004	0.000	0.000	0.000
109	A	243	VAL	0	-0.033	-0.035	34.636	-0.004	-0.004	0.000	0.000	0.000
110	A	244	PRO	0	0.007	0.003	32.882	0.006	0.006	0.000	0.000	0.000
111	A	245	PRO	0	-0.014	0.004	27.512	-0.002	-0.002	0.000	0.000	0.000
112	A	246	ARG	1	0.960	0.981	28.343	-0.138	-0.138	0.000	0.000	0.000
113	A	247	THR	0	-0.051	-0.048	23.953	-0.005	-0.005	0.000	0.000	0.000
114	A	248	ILE	0	-0.036	-0.017	27.238	-0.004	-0.004	0.000	0.000	0.000
115	A	249	GLN	0	-0.017	-0.006	29.735	-0.008	-0.008	0.000	0.000	0.000
116	A	250	HIS	0	-0.025	-0.022	32.689	-0.005	-0.005	0.000	0.000	0.000
117	A	251	LYS	1	0.855	0.945	27.237	-0.147	-0.147	0.000	0.000	0.000
118	A	252	TYR	0	-0.075	-0.064	31.430	-0.005	-0.005	0.000	0.000	0.000
119	A	253	THR	0	0.046	0.019	35.917	0.000	0.000	0.000	0.000	0.000
120	A	254	ASN	0	0.000	0.000	39.392	0.000	0.000	0.000	0.000	0.000
121	A	255	TRP	0	0.088	0.031	32.704	-0.001	-0.001	0.000	0.000	0.000
122	A	256	LYS	1	0.986	1.005	39.350	-0.053	-0.053	0.000	0.000	0.000
123	A	257	ALA	0	-0.007	-0.019	42.103	0.000	0.000	0.000	0.000	0.000
124	A	258	PHE	0	-0.027	-0.006	32.799	-0.002	-0.002	0.000	0.000	0.000
125	A	259	LEU	0	0.044	0.020	35.814	0.001	0.001	0.000	0.000	0.000
126	A	260	VAL	0	-0.010	-0.005	38.698	0.000	0.000	0.000	0.000	0.000
127	A	261	LYS	1	0.914	0.949	39.562	-0.066	-0.066	0.000	0.000	0.000
128	A	262	ARG	1	0.756	0.861	31.497	-0.104	-0.104	0.000	0.000	0.000
129	A	263	LEU	0	0.034	0.007	36.293	0.003	0.003	0.000	0.000	0.000
130	A	264	THR	0	-0.038	-0.009	38.736	-0.003	-0.003	0.000	0.000	0.000
131	A	265	GLY	0	0.011	0.002	40.439	0.001	0.001	0.000	0.000	0.000
132	A	266	ALA	0	-0.045	-0.007	36.397	0.001	0.001	0.000	0.000	0.000
133	A	267	LYS	1	0.960	0.980	34.401	-0.079	-0.079	0.000	0.000	0.000
134	A	268	THR	0	-0.018	-0.024	35.637	0.005	0.005	0.000	0.000	0.000
135	A	269	LEU	0	-0.014	-0.003	33.114	-0.002	-0.002	0.000	0.000	0.000
136	A	270	PRO	0	0.029	0.019	36.972	-0.002	-0.002	0.000	0.000	0.000
137	A	271	PRO	0	0.004	-0.002	40.170	0.002	0.002	0.000	0.000	0.000
138	A	272	ASP	-1	-0.848	-0.928	42.581	0.047	0.047	0.000	0.000	0.000
139	A	273	PHE	0	0.060	0.038	33.593	0.000	0.000	0.000	0.000	0.000
140	A	274	SER	0	0.016	-0.003	37.670	0.000	0.000	0.000	0.000	0.000
141	A	275	GLN	0	-0.064	-0.031	38.696	0.000	0.000	0.000	0.000	0.000
142	A	276	LYS	1	0.829	0.897	39.544	-0.047	-0.047	0.000	0.000	0.000
143	A	277	VAL	0	0.052	0.013	34.375	-0.002	-0.002	0.000	0.000	0.000
144	A	278	SER	0	-0.002	0.013	37.168	-0.002	-0.002	0.000	0.000	0.000
145	A	279	GLU	-1	-0.815	-0.894	39.412	0.041	0.041	0.000	0.000	0.000
146	A	280	SER	0	-0.100	-0.055	36.548	-0.001	-0.001	0.000	0.000	0.000
147	A	281	MET	0	0.005	0.004	33.986	0.000	0.000	0.000	0.000	0.000
148	A	282	GLN	0	-0.079	-0.029	38.074	-0.004	-0.004	0.000	0.000	0.000
149	A	283	TYR	0	0.054	0.020	35.994	-0.002	-0.002	0.000	0.000	0.000
150	A	284	PRO	0	-0.013	-0.001	42.064	-0.001	-0.001	0.000	0.000	0.000
151	A	285	PHE	0	0.051	0.002	43.230	-0.001	-0.001	0.000	0.000	0.000
152	A	286	LYS	1	0.856	0.897	44.016	-0.027	-0.027	0.000	0.000	0.000
153	A	287	PRO	0	0.060	0.007	43.698	-0.001	-0.001	0.000	0.000	0.000
154	A	288	CYS	0	-0.029	-0.012	46.055	0.000	0.000	0.000	0.000	0.000
155	A	289	MET	0	-0.011	0.064	47.367	-0.001	-0.001	0.000	0.000	0.000
156	A	290	ARG	1	0.771	0.847	48.079	-0.008	-0.008	0.000	0.000	0.000
157	A	291	VAL	0	-0.001	0.008	45.670	0.001	0.001	0.000	0.000	0.000
158	A	292	GLU	-1	-0.781	-0.852	49.176	0.004	0.004	0.000	0.000	0.000
159	A	293	VAL	0	0.017	0.008	43.439	0.001	0.001	0.000	0.000	0.000
160	A	294	VAL	0	0.019	0.018	43.516	-0.001	-0.001	0.000	0.000	0.000
161	A	295	ASP	-1	-0.781	-0.877	45.282	-0.004	-0.004	0.000	0.000	0.000
162	A	296	LYS	1	0.861	0.910	39.241	0.003	0.003	0.000	0.000	0.000
163	A	297	ARG	1	0.851	0.913	42.732	0.006	0.006	0.000	0.000	0.000
164	A	298	HIS	0	-0.047	-0.034	45.381	0.000	0.000	0.000	0.000	0.000
165	A	299	LEU	0	0.088	0.045	42.858	0.001	0.001	0.000	0.000	0.000
166	A	300	CYS	0	-0.066	0.004	46.944	0.002	0.002	0.000	0.000	0.000
167	A	301	ARG	1	0.761	0.863	49.959	0.006	0.006	0.000	0.000	0.000
168	A	302	THR	0	0.001	-0.017	49.149	0.000	0.000	0.000	0.000	0.000
169	A	303	ARG	1	0.829	0.895	47.520	0.002	0.002	0.000	0.000	0.000
170	A	304	VAL	0	0.007	0.009	49.370	0.001	0.001	0.000	0.000	0.000
171	A	305	ALA	0	0.000	0.008	45.422	-0.001	-0.001	0.000	0.000	0.000
172	A	306	VAL	0	-0.010	-0.004	46.517	0.001	0.001	0.000	0.000	0.000
173	A	307	VAL	0	-0.006	0.014	42.573	0.000	0.000	0.000	0.000	0.000
174	A	308	GLU	-1	-0.854	-0.911	40.374	0.016	0.016	0.000	0.000	0.000
175	A	309	SER	0	-0.036	-0.031	38.603	0.002	0.002	0.000	0.000	0.000
176	A	310	VAL	0	-0.019	-0.017	38.615	-0.001	-0.001	0.000	0.000	0.000
177	A	311	ILE	0	0.001	0.005	32.268	0.002	0.002	0.000	0.000	0.000
178	A	312	GLY	0	0.063	0.021	33.182	-0.001	-0.001	0.000	0.000	0.000
179	A	313	GLY	0	0.007	0.002	34.231	0.000	0.000	0.000	0.000	0.000
180	A	314	ARG	1	0.753	0.872	31.973	-0.025	-0.025	0.000	0.000	0.000
181	A	315	LEU	0	-0.029	-0.020	36.346	0.002	0.002	0.000	0.000	0.000
182	A	316	ARG	1	0.812	0.898	36.778	-0.013	-0.013	0.000	0.000	0.000
183	A	317	LEU	0	-0.002	-0.006	39.090	0.000	0.000	0.000	0.000	0.000
184	A	318	VAL	0	0.032	0.008	41.423	-0.001	-0.001	0.000	0.000	0.000
185	A	319	TYR	0	-0.015	-0.020	43.744	0.000	0.000	0.000	0.000	0.000
186	A	320	GLU	-1	-0.770	-0.859	46.684	0.007	0.007	0.000	0.000	0.000
187	A	321	GLU	-1	-0.795	-0.852	49.876	0.000	0.000	0.000	0.000	0.000
188	A	322	SER	0	-0.031	-0.006	45.935	-0.001	-0.001	0.000	0.000	0.000
189	A	323	GLU	-1	-0.942	-0.968	46.495	-0.009	-0.009	0.000	0.000	0.000
190	A	324	ASP	-1	-0.839	-0.926	41.113	-0.007	-0.007	0.000	0.000	0.000
191	A	325	ARG	1	0.896	0.938	38.143	0.005	0.005	0.000	0.000	0.000
192	A	326	THR	0	-0.062	-0.041	38.131	0.002	0.002	0.000	0.000	0.000
193	A	327	ASP	-1	-0.755	-0.841	39.605	-0.004	-0.004	0.000	0.000	0.000
194	A	328	ASP	-1	-0.846	-0.908	37.263	0.006	0.006	0.000	0.000	0.000
195	A	329	PHE	0	0.004	-0.010	39.065	-0.003	-0.003	0.000	0.000	0.000
196	A	330	TRP	0	0.030	0.018	34.662	0.004	0.004	0.000	0.000	0.000
197	A	331	CYS	0	-0.024	-0.004	36.541	-0.002	-0.002	0.000	0.000	0.000
198	A	332	HIS	0	0.081	0.044	35.400	0.000	0.000	0.000	0.000	0.000
199	A	333	MET	0	-0.022	-0.012	37.600	-0.001	-0.001	0.000	0.000	0.000
200	A	334	HIS	0	-0.019	-0.009	40.055	-0.003	-0.003	0.000	0.000	0.000
201	A	335	SER	0	0.032	0.028	38.853	-0.002	-0.002	0.000	0.000	0.000
202	A	336	PRO	0	0.011	-0.005	40.222	0.000	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.004	-0.005	39.492	-0.001	-0.001	0.000	0.000	0.000
204	A	338	ILE	0	-0.018	-0.001	42.770	-0.001	-0.001	0.000	0.000	0.000
205	A	339	HIS	1	0.864	0.935	45.530	-0.006	-0.006	0.000	0.000	0.000
206	A	340	HIS	0	0.066	0.038	49.116	0.001	0.001	0.000	0.000	0.000
207	A	341	ILE	0	-0.032	-0.019	52.052	-0.001	-0.001	0.000	0.000	0.000
208	A	342	GLY	0	-0.012	-0.019	54.566	0.000	0.000	0.000	0.000	0.000
209	A	343	TRP	0	-0.011	0.003	50.436	-0.001	-0.001	0.000	0.000	0.000
210	A	344	SER	0	0.017	-0.018	53.213	-0.001	-0.001	0.000	0.000	0.000
211	A	345	ARG	1	0.912	0.949	54.947	-0.003	-0.003	0.000	0.000	0.000
212	A	346	SER	0	-0.024	-0.004	57.345	0.000	0.000	0.000	0.000	0.000
213	A	347	ILE	0	-0.028	0.003	53.528	0.000	0.000	0.000	0.000	0.000
214	A	348	GLY	0	0.019	0.004	56.876	0.000	0.000	0.000	0.000	0.000
215	A	349	HIS	0	-0.021	-0.011	50.299	-0.001	-0.001	0.000	0.000	0.000
216	A	350	ARG	1	0.853	0.913	54.131	0.006	0.006	0.000	0.000	0.000
217	A	351	PHE	0	0.006	0.011	53.595	0.000	0.000	0.000	0.000	0.000
218	A	352	LYS	1	0.827	0.912	53.002	0.001	0.001	0.000	0.000	0.000
219	A	353	ARG	1	0.893	0.938	54.919	0.002	0.002	0.000	0.000	0.000
220	A	354	SER	0	0.016	-0.019	55.862	0.000	0.000	0.000	0.000	0.000
221	A	355	ASP	-1	-0.915	-0.973	57.760	-0.001	-0.001	0.000	0.000	0.000
222	A	356	ILE	0	-0.001	-0.002	57.136	0.001	0.001	0.000	0.000	0.000
223	A	357	THR	0	0.002	0.022	61.255	0.000	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.789	0.871	61.448	-0.006	-0.006	0.000	0.000	0.000
225	A	359	LYS	1	0.893	0.946	56.914	-0.008	-0.008	0.000	0.000	0.000
226	A	360	GLN	0	0.020	0.002	57.513	0.000	0.000	0.000	0.000	0.000
227	A	361	ASP	-1	-0.892	-0.939	54.059	0.008	0.008	0.000	0.000	0.000
228	A	362	GLY	0	-0.010	0.005	53.878	0.001	0.001	0.000	0.000	0.000
229	A	363	HIS	0	0.016	0.006	50.160	0.002	0.002	0.000	0.000	0.000
230	A	364	PHE	0	-0.029	-0.014	50.703	-0.001	-0.001	0.000	0.000	0.000
231	A	365	ASP	-1	-0.787	-0.877	52.721	0.009	0.009	0.000	0.000	0.000
232	A	366	THR	0	0.011	-0.023	48.569	0.001	0.001	0.000	0.000	0.000
233	A	367	PRO	0	0.000	-0.009	51.406	-0.001	-0.001	0.000	0.000	0.000
234	A	368	PRO	0	0.043	0.004	51.751	0.001	0.001	0.000	0.000	0.000
235	A	369	HIS	0	-0.031	-0.007	51.917	-0.001	-0.001	0.000	0.000	0.000
236	A	370	LEU	0	-0.029	-0.012	47.723	0.001	0.001	0.000	0.000	0.000
237	A	371	PHE	0	-0.002	0.003	46.657	0.001	0.001	0.000	0.000	0.000
238	A	372	ALA	0	0.033	0.022	43.902	0.000	0.000	0.000	0.000	0.000
239	A	373	LYS	1	0.933	0.964	45.991	-0.018	-0.018	0.000	0.000	0.000
240	A	374	VAL	0	0.024	0.018	47.563	0.000	0.000	0.000	0.000	0.000
241	A	375	LYS	1	0.930	0.976	48.117	-0.009	-0.009	0.000	0.000	0.000
242	A	376	GLU	-1	-0.907	-0.953	49.787	0.010	0.010	0.000	0.000	0.000
243	A	377	VAL	0	-0.066	-0.043	52.301	0.000	0.000	0.000	0.000	0.000
244	A	378	ASP	-1	-0.816	-0.881	55.107	0.004	0.004	0.000	0.000	0.000
245	A	379	GLN	0	-0.047	-0.033	57.484	0.000	0.000	0.000	0.000	0.000
246	A	380	SER	0	-0.080	-0.058	59.294	-0.001	-0.001	0.000	0.000	0.000
247	A	381	GLY	0	0.024	0.017	61.795	0.000	0.000	0.000	0.000	0.000
248	A	382	GLU	-1	-0.915	-0.940	59.175	-0.001	-0.001	0.000	0.000	0.000
249	A	383	TRP	0	0.028	0.010	53.480	0.001	0.001	0.000	0.000	0.000
250	A	384	PHE	0	0.049	0.014	49.923	-0.001	-0.001	0.000	0.000	0.000
251	A	385	LYS	1	0.933	0.941	55.662	0.003	0.003	0.000	0.000	0.000
252	A	386	GLU	-1	-0.774	-0.865	56.295	-0.004	-0.004	0.000	0.000	0.000
253	A	387	GLY	0	0.001	0.003	55.900	0.000	0.000	0.000	0.000	0.000
254	A	388	MET	0	-0.085	0.000	53.771	0.000	0.000	0.000	0.000	0.000
255	A	389	LYS	1	0.846	0.914	50.498	0.012	0.012	0.000	0.000	0.000
256	A	390	LEU	0	-0.025	-0.026	46.632	0.001	0.001	0.000	0.000	0.000
257	A	391	GLU	-1	-0.694	-0.819	42.373	-0.014	-0.014	0.000	0.000	0.000
258	A	392	ALA	0	-0.007	-0.013	42.317	0.002	0.002	0.000	0.000	0.000
259	A	393	ILE	0	0.011	0.015	36.091	-0.002	-0.002	0.000	0.000	0.000
260	A	394	ASP	-1	-0.813	-0.901	38.072	-0.016	-0.016	0.000	0.000	0.000
261	A	395	PRO	0	-0.037	-0.018	37.707	0.000	0.000	0.000	0.000	0.000
262	A	396	LEU	0	-0.021	-0.015	38.272	0.001	0.001	0.000	0.000	0.000
263	A	397	ASN	0	-0.006	-0.011	34.056	-0.003	-0.003	0.000	0.000	0.000
264	A	398	LEU	0	0.083	0.049	33.300	0.000	0.000	0.000	0.000	0.000
265	A	399	SER	0	0.006	0.016	29.502	0.002	0.002	0.000	0.000	0.000
266	A	400	THR	0	-0.091	-0.044	31.960	-0.002	-0.002	0.000	0.000	0.000
267	A	401	ILE	0	0.015	-0.007	35.277	0.003	0.003	0.000	0.000	0.000
268	A	402	CYS	0	-0.009	0.006	38.342	-0.002	-0.002	0.000	0.000	0.000
269	A	403	VAL	0	0.004	0.011	41.499	0.002	0.002	0.000	0.000	0.000
270	A	404	ALA	0	-0.001	0.006	45.080	0.000	0.000	0.000	0.000	0.000
271	A	405	THR	0	-0.034	-0.031	47.265	0.000	0.000	0.000	0.000	0.000
272	A	406	ILE	0	0.011	0.016	50.466	0.000	0.000	0.000	0.000	0.000
273	A	407	ARG	1	0.785	0.850	52.099	0.010	0.010	0.000	0.000	0.000
274	A	408	LYS	1	0.825	0.889	53.991	0.003	0.003	0.000	0.000	0.000
275	A	409	VAL	0	-0.020	0.007	54.350	0.000	0.000	0.000	0.000	0.000
276	A	410	LEU	0	-0.061	-0.027	53.492	0.000	0.000	0.000	0.000	0.000
277	A	411	ALA	0	0.047	0.032	56.850	0.000	0.000	0.000	0.000	0.000
278	A	412	ASP	-1	-0.868	-0.941	54.903	0.006	0.006	0.000	0.000	0.000
279	A	413	GLY	0	0.034	0.020	53.446	0.001	0.001	0.000	0.000	0.000
280	A	414	PHE	0	-0.036	-0.030	48.583	0.000	0.000	0.000	0.000	0.000
281	A	415	LEU	0	-0.024	-0.006	49.942	-0.001	-0.001	0.000	0.000	0.000
282	A	416	MET	0	-0.023	0.008	50.181	0.001	0.001	0.000	0.000	0.000
283	A	417	ILE	0	-0.017	-0.013	47.033	0.000	0.000	0.000	0.000	0.000
284	A	418	GLY	0	0.056	0.039	47.886	0.000	0.000	0.000	0.000	0.000
285	A	419	ILE	0	0.028	0.018	42.030	0.000	0.000	0.000	0.000	0.000
286	A	420	ASP	-1	-0.717	-0.814	46.307	-0.014	-0.014	0.000	0.000	0.000
287	A	421	GLY	0	0.039	0.015	46.962	-0.001	-0.001	0.000	0.000	0.000
288	A	422	SER	0	-0.071	-0.042	43.789	-0.002	-0.002	0.000	0.000	0.000
289	A	423	GLU	-1	-0.779	-0.862	46.821	-0.011	-0.011	0.000	0.000	0.000
290	A	424	ALA	0	0.014	0.023	49.951	0.000	0.000	0.000	0.000	0.000
291	A	425	ALA	0	-0.012	-0.018	52.251	0.001	0.001	0.000	0.000	0.000
292	A	426	ASP	-1	-0.829	-0.893	54.013	-0.008	-0.008	0.000	0.000	0.000
293	A	427	GLY	0	0.039	0.018	53.081	0.001	0.001	0.000	0.000	0.000
294	A	428	SER	0	-0.065	-0.066	50.691	0.000	0.000	0.000	0.000	0.000
295	A	429	ASP	-1	-0.833	-0.916	46.710	-0.013	-0.013	0.000	0.000	0.000
296	A	430	TRP	0	-0.121	-0.068	46.950	0.001	0.001	0.000	0.000	0.000
297	A	431	PHE	0	0.097	0.051	44.523	0.001	0.001	0.000	0.000	0.000
298	A	432	CYS	0	-0.046	-0.028	46.836	0.001	0.001	0.000	0.000	0.000
299	A	433	TYR	0	-0.013	-0.025	40.755	0.001	0.001	0.000	0.000	0.000
300	A	434	HIS	0	0.027	0.023	46.551	0.000	0.000	0.000	0.000	0.000
301	A	435	ALA	0	0.039	0.014	47.311	0.000	0.000	0.000	0.000	0.000
302	A	436	THR	0	-0.072	-0.061	47.248	0.000	0.000	0.000	0.000	0.000
303	A	437	SER	0	0.002	0.007	43.009	0.001	0.001	0.000	0.000	0.000
304	A	438	PRO	0	-0.007	-0.021	39.202	-0.001	-0.001	0.000	0.000	0.000
305	A	439	SER	0	-0.009	0.010	39.278	0.000	0.000	0.000	0.000	0.000
306	A	440	ILE	0	-0.038	-0.003	40.706	-0.002	-0.002	0.000	0.000	0.000
307	A	441	PHE	0	0.029	0.000	38.466	0.001	0.001	0.000	0.000	0.000
308	A	442	PRO	0	-0.005	0.003	44.268	-0.001	-0.001	0.000	0.000	0.000
309	A	443	VAL	0	-0.006	-0.019	45.592	-0.001	-0.001	0.000	0.000	0.000
310	A	444	GLY	0	0.019	0.016	45.246	0.001	0.001	0.000	0.000	0.000
311	A	445	PHE	0	-0.028	-0.004	38.264	0.000	0.000	0.000	0.000	0.000
312	A	446	CYS	0	-0.014	-0.017	39.012	0.000	0.000	0.000	0.000	0.000
313	A	447	GLU	-1	-0.953	-0.969	39.032	-0.018	-0.018	0.000	0.000	0.000
314	A	448	ILE	0	-0.023	-0.020	40.683	-0.001	-0.001	0.000	0.000	0.000
315	A	449	ASN	0	-0.070	-0.044	37.198	0.002	0.002	0.000	0.000	0.000
316	A	450	MET	0	-0.013	0.004	35.357	-0.001	-0.001	0.000	0.000	0.000
317	A	451	ILE	0	-0.017	-0.008	34.230	-0.001	-0.001	0.000	0.000	0.000
318	A	452	GLU	-1	-0.906	-0.955	33.051	-0.039	-0.039	0.000	0.000	0.000
319	A	453	LEU	0	-0.056	-0.015	35.944	0.001	0.001	0.000	0.000	0.000
320	A	454	THR	0	0.015	0.000	37.574	-0.002	-0.002	0.000	0.000	0.000
321	A	455	PRO	0	-0.007	-0.008	39.684	0.002	0.002	0.000	0.000	0.000
322	A	456	PRO	0	0.015	0.002	43.021	-0.001	-0.001	0.000	0.000	0.000
323	A	457	ARG	1	0.918	0.959	43.624	0.022	0.022	0.000	0.000	0.000
324	A	458	GLY	0	0.013	0.006	44.978	0.001	0.001	0.000	0.000	0.000
325	A	459	TYR	0	-0.094	-0.066	46.477	0.000	0.000	0.000	0.000	0.000
326	A	460	THR	0	0.025	-0.002	46.071	-0.001	-0.001	0.000	0.000	0.000
327	A	461	LYS	1	0.765	0.889	46.984	0.018	0.018	0.000	0.000	0.000
328	A	462	LEU	0	0.019	0.020	41.656	0.001	0.001	0.000	0.000	0.000
329	A	463	PRO	0	0.023	0.003	41.916	-0.001	-0.001	0.000	0.000	0.000
330	A	464	PHE	0	0.035	0.013	43.404	0.001	0.001	0.000	0.000	0.000
331	A	465	LYS	1	0.909	0.944	44.977	0.019	0.019	0.000	0.000	0.000
332	A	466	TRP	0	0.046	-0.001	45.205	0.000	0.000	0.000	0.000	0.000
333	A	467	PHE	0	-0.003	-0.003	49.221	0.001	0.001	0.000	0.000	0.000
334	A	468	ASP	-1	-0.783	-0.874	51.395	-0.016	-0.016	0.000	0.000	0.000
335	A	469	TYR	0	0.020	-0.017	50.030	0.000	0.000	0.000	0.000	0.000
336	A	470	LEU	0	-0.010	0.017	52.139	0.001	0.001	0.000	0.000	0.000
337	A	471	ARG	1	0.811	0.902	54.446	0.015	0.015	0.000	0.000	0.000
338	A	472	GLU	-1	-0.830	-0.896	53.772	-0.017	-0.017	0.000	0.000	0.000
339	A	473	THR	0	-0.029	-0.023	53.301	0.000	0.000	0.000	0.000	0.000
340	A	474	GLY	0	-0.030	0.001	56.476	0.001	0.001	0.000	0.000	0.000
341	A	475	SER	0	-0.060	-0.028	55.290	0.001	0.001	0.000	0.000	0.000
342	A	476	ILE	0	0.015	-0.006	56.246	0.000	0.000	0.000	0.000	0.000
343	A	477	ALA	0	0.041	0.018	51.761	0.000	0.000	0.000	0.000	0.000
344	A	478	ALA	0	0.015	0.000	50.945	0.001	0.001	0.000	0.000	0.000
345	A	479	PRO	0	-0.015	-0.019	51.926	0.000	0.000	0.000	0.000	0.000
346	A	480	VAL	0	0.060	0.023	48.746	0.001	0.001	0.000	0.000	0.000
347	A	481	LYS	1	0.841	0.898	50.216	0.000	0.000	0.000	0.000	0.000
348	A	482	LEU	0	-0.028	-0.002	52.099	0.001	0.001	0.000	0.000	0.000
349	A	483	PHE	0	0.010	0.011	46.478	0.001	0.001	0.000	0.000	0.000
350	A	484	ASN	0	-0.022	-0.006	46.811	0.000	0.000	0.000	0.000	0.000
351	A	485	LYS	1	0.816	0.915	42.592	-0.003	-0.003	0.000	0.000	0.000
352	A	486	ASP	-1	-0.845	-0.922	43.495	0.015	0.015	0.000	0.000	0.000
353	A	487	VAL	0	-0.018	-0.014	38.698	-0.001	-0.001	0.000	0.000	0.000
354	A	488	PRO	0	0.037	0.035	38.450	0.001	0.001	0.000	0.000	0.000
355	A	489	ASN	0	-0.031	-0.011	36.073	0.000	0.000	0.000	0.000	0.000
356	A	490	HIS	0	0.007	-0.013	32.601	0.007	0.007	0.000	0.000	0.000
357	A	491	GLY	0	0.031	0.021	32.125	0.004	0.004	0.000	0.000	0.000
358	A	492	PHE	0	0.017	0.002	27.646	0.005	0.005	0.000	0.000	0.000
359	A	493	ARG	1	0.908	0.928	25.978	-0.040	-0.040	0.000	0.000	0.000
360	A	494	VAL	0	0.027	0.015	23.595	0.004	0.004	0.000	0.000	0.000
361	A	495	GLY	0	-0.002	0.004	20.692	0.003	0.003	0.000	0.000	0.000
362	A	496	MET	0	-0.102	-0.017	20.113	0.010	0.010	0.000	0.000	0.000
363	A	497	LYS	1	0.817	0.894	15.639	-0.058	-0.058	0.000	0.000	0.000
364	A	498	LEU	0	-0.022	-0.025	20.712	0.006	0.006	0.000	0.000	0.000
365	A	499	GLU	-1	-0.695	-0.827	22.189	0.091	0.091	0.000	0.000	0.000
366	A	500	ALA	0	0.017	0.008	24.341	-0.002	-0.002	0.000	0.000	0.000
367	A	501	VAL	0	-0.023	-0.010	26.070	-0.001	-0.001	0.000	0.000	0.000
368	A	502	ASP	-1	-0.813	-0.882	26.884	-0.021	-0.021	0.000	0.000	0.000
369	A	503	LEU	0	-0.040	-0.042	28.596	0.001	0.001	0.000	0.000	0.000
370	A	504	MET	0	-0.024	0.006	30.610	0.001	0.001	0.000	0.000	0.000
371	A	505	GLU	-1	-0.849	-0.895	29.620	-0.014	-0.014	0.000	0.000	0.000
372	A	506	PRO	0	0.041	0.011	30.703	0.003	0.003	0.000	0.000	0.000
373	A	507	ARG	1	0.816	0.893	29.474	0.011	0.011	0.000	0.000	0.000
374	A	508	LEU	0	-0.034	0.002	25.900	0.006	0.006	0.000	0.000	0.000
375	A	509	ILE	0	0.028	0.008	25.288	0.000	0.000	0.000	0.000	0.000
376	A	510	CYS	0	-0.015	-0.004	21.905	0.004	0.004	0.000	0.000	0.000
377	A	511	VAL	0	-0.014	-0.002	16.333	0.009	0.009	0.000	0.000	0.000
378	A	512	ALA	0	0.021	0.025	19.722	-0.017	-0.017	0.000	0.000	0.000
379	A	513	THR	0	-0.033	-0.041	18.858	0.022	0.022	0.000	0.000	0.000
380	A	514	VAL	0	-0.012	0.014	21.389	-0.010	-0.010	0.000	0.000	0.000
381	A	515	THR	0	0.034	-0.002	22.060	0.005	0.005	0.000	0.000	0.000
382	A	516	ARG	1	0.835	0.907	24.514	0.017	0.017	0.000	0.000	0.000
383	A	517	ILE	0	-0.009	0.004	28.212	0.003	0.003	0.000	0.000	0.000
384	A	518	ILE	0	-0.033	-0.005	31.169	-0.002	-0.002	0.000	0.000	0.000
385	A	519	HIS	0	-0.002	0.004	34.823	0.002	0.002	0.000	0.000	0.000
386	A	520	ARG	1	0.707	0.783	35.597	-0.011	-0.011	0.000	0.000	0.000
387	A	521	LEU	0	-0.014	0.016	33.942	0.002	0.002	0.000	0.000	0.000
388	A	522	LEU	0	-0.016	-0.013	29.239	0.001	0.001	0.000	0.000	0.000
389	A	523	ARG	1	0.848	0.933	27.038	0.029	0.029	0.000	0.000	0.000
390	A	524	ILE	0	-0.027	-0.023	25.281	0.005	0.005	0.000	0.000	0.000
391	A	525	HIS	0	0.021	0.017	18.844	-0.005	-0.005	0.000	0.000	0.000
392	A	526	PHE	0	0.023	0.004	21.422	0.015	0.015	0.000	0.000	0.000
393	A	527	ASP	-1	-0.706	-0.817	15.764	0.015	0.015	0.000	0.000	0.000
394	A	528	GLY	0	-0.012	-0.006	15.697	-0.003	-0.003	0.000	0.000	0.000
395	A	529	TRP	0	-0.052	-0.014	16.330	-0.027	-0.027	0.000	0.000	0.000
396	A	530	GLU	-1	-0.827	-0.910	19.941	-0.098	-0.098	0.000	0.000	0.000
397	A	531	GLU	-1	-0.941	-0.960	22.123	-0.066	-0.066	0.000	0.000	0.000
398	A	532	GLU	-1	-0.911	-0.970	23.807	-0.073	-0.073	0.000	0.000	0.000
399	A	533	TYR	0	-0.088	-0.063	24.430	0.011	0.011	0.000	0.000	0.000
400	A	534	ASP	-1	-0.791	-0.884	23.759	-0.030	-0.030	0.000	0.000	0.000
401	A	535	GLN	0	-0.047	-0.033	26.419	0.005	0.005	0.000	0.000	0.000
402	A	536	TRP	0	-0.034	-0.017	29.579	0.004	0.004	0.000	0.000	0.000
403	A	537	VAL	0	0.002	-0.006	30.335	0.001	0.001	0.000	0.000	0.000
404	A	538	ASP	-1	-0.753	-0.851	32.701	0.014	0.014	0.000	0.000	0.000
405	A	539	CYS	0	-0.017	-0.006	32.769	0.002	0.002	0.000	0.000	0.000
406	A	540	GLU	-1	-0.890	-0.938	33.833	0.024	0.024	0.000	0.000	0.000
407	A	541	SER	0	-0.010	0.006	33.302	0.000	0.000	0.000	0.000	0.000
408	A	542	PRO	0	0.013	0.000	33.999	0.003	0.003	0.000	0.000	0.000
409	A	543	ASP	-1	-0.797	-0.888	32.673	0.019	0.019	0.000	0.000	0.000
410	A	544	LEU	0	0.016	0.019	27.940	-0.001	-0.001	0.000	0.000	0.000
411	A	545	TYR	0	-0.028	-0.031	27.849	0.001	0.001	0.000	0.000	0.000
412	A	546	PRO	0	0.011	0.016	26.591	0.002	0.002	0.000	0.000	0.000
413	A	547	VAL	0	0.002	0.005	20.467	0.001	0.001	0.000	0.000	0.000
414	A	548	GLY	0	0.008	-0.012	23.366	0.007	0.007	0.000	0.000	0.000
415	A	549	TRP	0	-0.016	0.000	24.350	-0.001	-0.001	0.000	0.000	0.000
416	A	550	CYS	0	-0.033	0.004	24.445	-0.006	-0.006	0.000	0.000	0.000
417	A	551	GLN	0	-0.042	-0.018	22.710	0.005	0.005	0.000	0.000	0.000
418	A	552	LEU	0	-0.077	-0.034	25.859	0.000	0.000	0.000	0.000	0.000
419	A	553	THR	0	-0.034	-0.037	29.137	-0.007	-0.007	0.000	0.000	0.000
420	A	554	GLY	0	-0.023	-0.001	29.165	-0.005	-0.005	0.000	0.000	0.000
421	A	555	TYR	0	-0.047	-0.038	27.679	-0.003	-0.003	0.000	0.000	0.000
422	A	556	GLN	0	-0.040	-0.028	22.862	0.009	0.009	0.000	0.000	0.000
423	A	557	LEU	0	0.011	-0.001	19.888	-0.005	-0.005	0.000	0.000	0.000
424	A	558	GLN	0	-0.019	-0.014	21.486	0.007	0.007	0.000	0.000	0.000
425	A	559	PRO	0	-0.007	-0.013	15.819	0.011	0.011	0.000	0.000	0.000
426	A	560	PRO	0	0.004	-0.011	13.683	-0.008	-0.008	0.000	0.000	0.000
427	A	561	ALA	0	-0.013	0.027	15.893	-0.003	-0.003	0.000	0.000	0.000
428	A	562	SER	0	-0.041	-0.024	12.428	-0.070	-0.070	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:135:ALA)