FMO DATABASE

FMODB ID: V62Z1

Calculation Name: 2QEE-C-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QEE

Chain ID: C

ChEMBL ID:

UniProt ID: Q9KFI6

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8092027.758883
FMO2-HF: Nuclear repulsion	7919469.189478
FMO2-HF: Total energy	-172558.569405
FMO2-MP2: Total energy	-173057.726297

3D Structure Molmil

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(C:0:SER)

Summations of interaction energy for fragment #1(C:0:SER)

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.
-271.346	-271.612	20.668	-11.653	-8.747	-0.125

Interaction energy analysis for fragmet #1(C:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.867

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	C	2	SER	0	-0.015	-0.022	3.420	5.610	6.849	0.006	-0.416	-0.828	0.002
4	C	3	ILE	0	-0.008	-0.011	5.099	4.405	4.439	-0.001	-0.003	-0.029	0.000
391	C	390	GLU	-1	-0.801	-0.881	1.675	-128.758	-130.322	20.664	-11.230	-7.870	-0.127
393	C	392	THR	0	-0.048	-0.061	4.728	-1.422	-1.397	-0.001	-0.004	-0.020	0.000
5	C	4	ASN	0	-0.015	-0.002	8.818	-0.631	-0.631	0.000	0.000	0.000	0.000
6	C	5	SER	0	-0.020	-0.008	9.998	2.333	2.333	0.000	0.000	0.000	0.000
7	C	6	ARG	1	0.960	0.975	13.739	15.129	15.129	0.000	0.000	0.000	0.000
8	C	7	GLU	-1	-0.889	-0.950	16.237	-16.703	-16.703	0.000	0.000	0.000	0.000
9	C	8	VAL	0	0.016	-0.002	13.258	0.299	0.299	0.000	0.000	0.000	0.000
10	C	9	LEU	0	0.008	0.015	12.484	-0.270	-0.270	0.000	0.000	0.000	0.000
11	C	10	ALA	0	-0.010	-0.015	14.765	0.628	0.628	0.000	0.000	0.000	0.000
12	C	11	GLU	-1	-0.913	-0.944	17.303	-18.045	-18.045	0.000	0.000	0.000	0.000
13	C	12	LYS	1	0.845	0.906	12.863	22.193	22.193	0.000	0.000	0.000	0.000
14	C	13	VAL	0	0.020	0.022	15.463	0.168	0.168	0.000	0.000	0.000	0.000
15	C	14	LYS	1	0.957	0.988	17.473	14.399	14.399	0.000	0.000	0.000	0.000
16	C	15	ASN	0	-0.010	-0.004	18.719	1.206	1.206	0.000	0.000	0.000	0.000
17	C	16	ALA	0	-0.003	0.005	16.796	0.476	0.476	0.000	0.000	0.000	0.000
18	C	17	VAL	0	-0.004	-0.003	18.935	0.543	0.543	0.000	0.000	0.000	0.000
19	C	18	ASN	0	-0.022	-0.011	21.853	0.820	0.820	0.000	0.000	0.000	0.000
20	C	19	ASN	0	-0.002	-0.014	20.520	1.059	1.059	0.000	0.000	0.000	0.000
21	C	20	GLN	0	-0.031	-0.003	21.247	-0.390	-0.390	0.000	0.000	0.000	0.000
22	C	21	PRO	0	0.007	0.009	22.968	0.400	0.400	0.000	0.000	0.000	0.000
23	C	22	VAL	0	-0.019	-0.012	25.951	-0.334	-0.334	0.000	0.000	0.000	0.000
24	C	23	THR	0	0.016	0.026	28.247	0.228	0.228	0.000	0.000	0.000	0.000
25	C	24	ASP	-1	-0.704	-0.829	30.279	-9.346	-9.346	0.000	0.000	0.000	0.000
26	C	25	MET	0	0.017	0.017	31.907	0.341	0.341	0.000	0.000	0.000	0.000
27	C	26	HIS	1	0.831	0.923	34.086	8.294	8.294	0.000	0.000	0.000	0.000
28	C	27	THR	0	-0.014	-0.010	37.408	0.018	0.018	0.000	0.000	0.000	0.000
29	C	28	HIS	0	-0.072	-0.033	39.816	0.268	0.268	0.000	0.000	0.000	0.000
30	C	29	LEU	0	0.032	0.036	39.454	0.142	0.142	0.000	0.000	0.000	0.000
31	C	30	PHE	0	0.007	-0.019	43.020	-0.050	-0.050	0.000	0.000	0.000	0.000
32	C	31	SER	0	0.043	0.008	42.996	-0.134	-0.134	0.000	0.000	0.000	0.000
33	C	32	PRO	0	0.043	0.020	43.224	0.168	0.168	0.000	0.000	0.000	0.000
34	C	33	ASN	0	0.005	0.019	46.216	0.095	0.095	0.000	0.000	0.000	0.000
35	C	34	PHE	0	-0.019	-0.026	46.395	0.153	0.153	0.000	0.000	0.000	0.000
36	C	35	GLY	0	-0.033	-0.004	49.679	0.147	0.147	0.000	0.000	0.000	0.000
37	C	36	GLU	-1	-0.902	-0.968	50.110	-6.118	-6.118	0.000	0.000	0.000	0.000
38	C	37	ILE	0	-0.031	0.000	48.856	-0.017	-0.017	0.000	0.000	0.000	0.000
39	C	38	LEU	0	-0.094	-0.031	43.710	-0.148	-0.148	0.000	0.000	0.000	0.000
40	C	39	LEU	0	0.023	0.022	47.538	0.049	0.049	0.000	0.000	0.000	0.000
41	C	40	TRP	0	-0.051	-0.045	45.770	-0.281	-0.281	0.000	0.000	0.000	0.000
42	C	41	ASP	-1	-0.781	-0.881	46.440	-6.218	-6.218	0.000	0.000	0.000	0.000
43	C	42	ILE	0	-0.015	-0.021	46.729	-0.090	-0.090	0.000	0.000	0.000	0.000
44	C	43	ASP	-1	-0.754	-0.868	48.808	-5.983	-5.983	0.000	0.000	0.000	0.000
45	C	44	GLU	-1	-0.787	-0.872	49.005	-6.252	-6.252	0.000	0.000	0.000	0.000
46	C	45	LEU	0	-0.075	-0.036	43.176	-0.070	-0.070	0.000	0.000	0.000	0.000
47	C	46	LEU	0	-0.047	-0.028	47.190	-0.060	-0.060	0.000	0.000	0.000	0.000
48	C	47	THR	0	-0.025	-0.024	49.748	0.094	0.094	0.000	0.000	0.000	0.000
49	C	48	TYR	0	0.039	0.038	42.733	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	49	HIS	0	0.032	-0.004	46.530	0.031	0.031	0.000	0.000	0.000	0.000
51	C	50	TYR	0	-0.028	-0.017	41.774	-0.018	-0.018	0.000	0.000	0.000	0.000
52	C	51	LEU	0	0.050	0.025	46.629	0.055	0.055	0.000	0.000	0.000	0.000
53	C	52	VAL	0	0.008	0.019	49.573	0.123	0.123	0.000	0.000	0.000	0.000
54	C	53	ALA	0	-0.008	-0.011	50.084	0.119	0.119	0.000	0.000	0.000	0.000
55	C	54	GLU	-1	-0.848	-0.899	46.473	-6.894	-6.894	0.000	0.000	0.000	0.000
56	C	55	VAL	0	0.021	0.009	51.290	0.087	0.087	0.000	0.000	0.000	0.000
57	C	56	MET	0	-0.010	0.004	54.352	0.113	0.113	0.000	0.000	0.000	0.000
58	C	57	ARG	1	0.861	0.936	52.048	6.121	6.121	0.000	0.000	0.000	0.000
59	C	58	TRP	0	-0.050	-0.035	51.943	0.067	0.067	0.000	0.000	0.000	0.000
60	C	59	THR	0	-0.025	-0.006	57.133	0.089	0.089	0.000	0.000	0.000	0.000
61	C	60	ASP	-1	-0.926	-0.957	59.785	-5.126	-5.126	0.000	0.000	0.000	0.000
62	C	61	VAL	0	-0.064	-0.023	61.705	0.104	0.104	0.000	0.000	0.000	0.000
63	C	62	SER	0	-0.004	-0.027	62.261	-0.061	-0.061	0.000	0.000	0.000	0.000
64	C	63	ILE	0	0.033	0.009	58.416	-0.038	-0.038	0.000	0.000	0.000	0.000
65	C	64	GLU	-1	-0.869	-0.928	62.001	-5.033	-5.033	0.000	0.000	0.000	0.000
66	C	65	ALA	0	-0.011	-0.008	64.964	0.014	0.014	0.000	0.000	0.000	0.000
67	C	66	PHE	0	0.007	-0.003	55.426	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	67	TRP	0	-0.044	-0.043	55.224	-0.082	-0.082	0.000	0.000	0.000	0.000
69	C	68	ALA	0	-0.038	-0.004	61.713	0.019	0.019	0.000	0.000	0.000	0.000
70	C	69	MET	0	-0.080	-0.004	59.785	0.052	0.052	0.000	0.000	0.000	0.000
71	C	70	SER	0	-0.029	-0.042	61.348	-0.083	-0.083	0.000	0.000	0.000	0.000
72	C	71	LYS	1	0.853	0.891	52.633	6.122	6.122	0.000	0.000	0.000	0.000
73	C	72	ARG	1	0.923	0.967	56.141	5.654	5.654	0.000	0.000	0.000	0.000
74	C	73	GLU	-1	-0.807	-0.875	57.510	-5.188	-5.188	0.000	0.000	0.000	0.000
75	C	74	GLN	0	-0.026	-0.021	56.335	-0.129	-0.129	0.000	0.000	0.000	0.000
76	C	75	ALA	0	0.003	0.009	53.314	-0.068	-0.068	0.000	0.000	0.000	0.000
77	C	76	ASP	-1	-0.819	-0.902	54.243	-5.751	-5.751	0.000	0.000	0.000	0.000
78	C	77	LEU	0	-0.032	-0.015	56.584	-0.023	-0.023	0.000	0.000	0.000	0.000
79	C	78	ILE	0	0.001	-0.006	51.161	-0.025	-0.025	0.000	0.000	0.000	0.000
80	C	79	TRP	0	-0.014	0.000	47.813	-0.138	-0.138	0.000	0.000	0.000	0.000
81	C	80	GLU	-1	-0.843	-0.939	53.068	-5.661	-5.661	0.000	0.000	0.000	0.000
82	C	81	GLU	-1	-0.813	-0.895	55.479	-5.544	-5.544	0.000	0.000	0.000	0.000
83	C	82	LEU	0	-0.038	-0.018	50.001	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	83	PHE	0	-0.022	-0.010	46.031	-0.174	-0.174	0.000	0.000	0.000	0.000
85	C	84	ILE	0	-0.071	-0.015	50.620	-0.052	-0.052	0.000	0.000	0.000	0.000
86	C	85	LYS	1	0.832	0.909	53.822	5.449	5.449	0.000	0.000	0.000	0.000
87	C	86	ARG	1	0.766	0.873	51.496	5.847	5.847	0.000	0.000	0.000	0.000
88	C	87	SER	0	0.008	0.011	47.087	-0.054	-0.054	0.000	0.000	0.000	0.000
89	C	88	PRO	0	0.034	0.033	45.426	-0.016	-0.016	0.000	0.000	0.000	0.000
90	C	89	VAL	0	-0.051	-0.046	43.327	-0.176	-0.176	0.000	0.000	0.000	0.000
91	C	90	SER	0	-0.059	-0.049	42.614	-0.197	-0.197	0.000	0.000	0.000	0.000
92	C	91	GLU	-1	-0.741	-0.853	36.853	-8.808	-8.808	0.000	0.000	0.000	0.000
93	C	92	ALA	0	-0.016	-0.003	40.682	-0.114	-0.114	0.000	0.000	0.000	0.000
94	C	93	CYS	0	-0.038	-0.010	43.171	0.055	0.055	0.000	0.000	0.000	0.000
95	C	94	ARG	1	0.881	0.925	33.633	9.026	9.026	0.000	0.000	0.000	0.000
96	C	95	GLY	0	0.032	-0.012	39.322	-0.112	-0.112	0.000	0.000	0.000	0.000
97	C	96	VAL	0	0.022	0.011	40.366	-0.081	-0.081	0.000	0.000	0.000	0.000
98	C	97	LEU	0	-0.005	-0.002	41.722	0.019	0.019	0.000	0.000	0.000	0.000
99	C	98	THR	0	-0.022	-0.028	35.650	-0.021	-0.021	0.000	0.000	0.000	0.000
100	C	99	CYS	0	-0.064	-0.018	38.411	-0.148	-0.148	0.000	0.000	0.000	0.000
101	C	100	LEU	0	-0.005	0.005	40.331	-0.008	-0.008	0.000	0.000	0.000	0.000
102	C	101	GLN	0	-0.009	-0.010	36.496	-0.200	-0.200	0.000	0.000	0.000	0.000
103	C	102	GLY	0	-0.034	-0.013	36.839	-0.095	-0.095	0.000	0.000	0.000	0.000
104	C	103	LEU	0	-0.019	-0.014	37.695	-0.071	-0.071	0.000	0.000	0.000	0.000
105	C	104	GLY	0	-0.032	-0.002	40.116	0.119	0.119	0.000	0.000	0.000	0.000
106	C	105	LEU	0	-0.057	-0.019	41.256	0.216	0.216	0.000	0.000	0.000	0.000
107	C	106	ASP	-1	-0.800	-0.912	42.847	-7.374	-7.374	0.000	0.000	0.000	0.000
108	C	107	PRO	0	-0.008	-0.002	42.115	0.206	0.206	0.000	0.000	0.000	0.000
109	C	108	ALA	0	-0.052	-0.017	45.273	0.133	0.133	0.000	0.000	0.000	0.000
110	C	109	THR	0	-0.045	-0.032	46.900	0.179	0.179	0.000	0.000	0.000	0.000
111	C	110	ARG	1	0.919	0.965	49.013	6.610	6.610	0.000	0.000	0.000	0.000
112	C	111	ASP	-1	-0.819	-0.905	50.541	-5.909	-5.909	0.000	0.000	0.000	0.000
113	C	112	LEU	0	0.050	0.019	51.185	-0.083	-0.083	0.000	0.000	0.000	0.000
114	C	113	GLN	0	-0.013	0.000	52.649	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	114	VAL	0	0.040	0.012	50.209	-0.028	-0.028	0.000	0.000	0.000	0.000
116	C	115	TYR	0	-0.056	-0.051	47.780	-0.097	-0.097	0.000	0.000	0.000	0.000
117	C	116	ARG	1	0.723	0.811	49.777	5.849	5.849	0.000	0.000	0.000	0.000
118	C	117	GLU	-1	-0.984	-0.991	52.326	-5.955	-5.955	0.000	0.000	0.000	0.000
119	C	118	TYR	0	-0.044	-0.018	42.397	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	119	PHE	0	0.019	-0.005	45.139	-0.045	-0.045	0.000	0.000	0.000	0.000
121	C	120	ALA	0	-0.009	0.002	49.454	0.023	0.023	0.000	0.000	0.000	0.000
122	C	121	LYS	1	0.850	0.936	50.448	6.433	6.433	0.000	0.000	0.000	0.000
123	C	122	LYS	1	0.838	0.923	42.714	7.345	7.345	0.000	0.000	0.000	0.000
124	C	123	THR	0	-0.013	-0.026	47.645	0.080	0.080	0.000	0.000	0.000	0.000
125	C	124	SER	0	0.054	0.019	46.869	-0.115	-0.115	0.000	0.000	0.000	0.000
126	C	125	GLU	-1	-0.868	-0.943	44.344	-6.960	-6.960	0.000	0.000	0.000	0.000
127	C	126	GLU	-1	-0.812	-0.880	42.829	-7.068	-7.068	0.000	0.000	0.000	0.000
128	C	127	GLN	0	-0.016	0.006	42.189	-0.262	-0.262	0.000	0.000	0.000	0.000
129	C	128	VAL	0	0.007	-0.008	39.805	-0.216	-0.216	0.000	0.000	0.000	0.000
130	C	129	ASP	-1	-0.854	-0.915	38.308	-8.293	-8.293	0.000	0.000	0.000	0.000
131	C	130	THR	0	-0.061	-0.040	37.229	-0.240	-0.240	0.000	0.000	0.000	0.000
132	C	131	VAL	0	-0.011	-0.008	37.057	-0.262	-0.262	0.000	0.000	0.000	0.000
133	C	132	LEU	0	-0.010	-0.001	34.750	-0.235	-0.235	0.000	0.000	0.000	0.000
134	C	133	GLN	0	-0.014	0.003	31.485	-0.169	-0.169	0.000	0.000	0.000	0.000
135	C	134	LEU	0	-0.045	-0.023	32.097	-0.338	-0.338	0.000	0.000	0.000	0.000
136	C	135	ALA	0	-0.050	-0.023	32.596	-0.213	-0.213	0.000	0.000	0.000	0.000
137	C	136	ASN	0	-0.087	-0.041	25.689	-0.131	-0.131	0.000	0.000	0.000	0.000
138	C	137	VAL	0	-0.019	-0.002	29.041	-0.326	-0.326	0.000	0.000	0.000	0.000
139	C	138	SER	0	-0.031	-0.038	28.984	0.105	0.105	0.000	0.000	0.000	0.000
140	C	139	ASP	-1	-0.836	-0.873	30.769	-9.851	-9.851	0.000	0.000	0.000	0.000
141	C	140	VAL	0	0.003	-0.003	33.309	-0.129	-0.129	0.000	0.000	0.000	0.000
142	C	141	VAL	0	-0.029	-0.006	35.011	0.137	0.137	0.000	0.000	0.000	0.000
143	C	142	MET	0	-0.033	0.031	37.657	0.087	0.087	0.000	0.000	0.000	0.000
144	C	143	THR	0	-0.069	-0.048	41.405	-0.061	-0.061	0.000	0.000	0.000	0.000
145	C	144	ASN	0	0.019	-0.006	43.802	-0.037	-0.037	0.000	0.000	0.000	0.000
146	C	145	ASP	-1	-0.778	-0.882	46.650	-6.300	-6.300	0.000	0.000	0.000	0.000
147	C	146	PRO	0	-0.008	0.018	49.735	0.095	0.095	0.000	0.000	0.000	0.000
148	C	147	PHE	0	-0.025	-0.042	52.462	0.173	0.173	0.000	0.000	0.000	0.000
149	C	148	ASP	-1	-0.802	-0.884	53.021	-5.816	-5.816	0.000	0.000	0.000	0.000
150	C	149	ASP	-1	-0.811	-0.884	54.981	-5.488	-5.488	0.000	0.000	0.000	0.000
151	C	150	ASN	0	-0.050	-0.027	54.790	-0.032	-0.032	0.000	0.000	0.000	0.000
152	C	151	GLU	-1	-0.750	-0.888	48.885	-6.696	-6.696	0.000	0.000	0.000	0.000
153	C	152	ARG	1	0.767	0.862	52.483	5.631	5.631	0.000	0.000	0.000	0.000
154	C	153	ILE	0	-0.001	0.005	54.322	0.021	0.021	0.000	0.000	0.000	0.000
155	C	154	SER	0	0.061	0.037	51.226	0.001	0.001	0.000	0.000	0.000	0.000
156	C	155	TRP	0	0.007	-0.003	44.775	-0.055	-0.055	0.000	0.000	0.000	0.000
157	C	156	LEU	0	-0.065	-0.038	51.790	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	157	GLU	-1	-0.970	-0.984	54.572	-5.691	-5.691	0.000	0.000	0.000	0.000
159	C	158	GLY	0	-0.033	-0.012	52.247	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	159	LYS	1	0.817	0.926	49.397	6.060	6.060	0.000	0.000	0.000	0.000
161	C	160	GLN	0	-0.020	-0.012	44.778	-0.169	-0.169	0.000	0.000	0.000	0.000
162	C	161	PRO	0	0.008	0.005	41.589	0.088	0.088	0.000	0.000	0.000	0.000
163	C	162	ASP	-1	-0.786	-0.867	39.214	-8.136	-8.136	0.000	0.000	0.000	0.000
164	C	163	SER	0	0.028	-0.006	36.171	-0.023	-0.023	0.000	0.000	0.000	0.000
165	C	164	ARG	1	0.779	0.869	34.834	8.172	8.172	0.000	0.000	0.000	0.000
166	C	165	PHE	0	-0.020	-0.008	36.136	-0.144	-0.144	0.000	0.000	0.000	0.000
167	C	166	HIS	1	0.835	0.889	34.197	9.076	9.076	0.000	0.000	0.000	0.000
168	C	167	ALA	0	0.082	0.048	38.941	0.005	0.005	0.000	0.000	0.000	0.000
169	C	168	ALA	0	0.000	0.012	40.082	-0.200	-0.200	0.000	0.000	0.000	0.000
170	C	169	LEU	0	0.008	0.016	42.013	0.156	0.156	0.000	0.000	0.000	0.000
171	C	170	ARG	1	0.837	0.902	45.426	6.511	6.511	0.000	0.000	0.000	0.000
172	C	171	LEU	0	0.018	-0.006	47.142	0.170	0.170	0.000	0.000	0.000	0.000
173	C	172	ASP	-1	-0.804	-0.887	48.311	-6.648	-6.648	0.000	0.000	0.000	0.000
174	C	173	PRO	0	0.032	0.015	50.903	0.085	0.085	0.000	0.000	0.000	0.000
175	C	174	LEU	0	-0.002	0.022	51.939	0.143	0.143	0.000	0.000	0.000	0.000
176	C	175	LEU	0	-0.019	-0.018	49.009	0.086	0.086	0.000	0.000	0.000	0.000
177	C	176	ASN	0	-0.034	-0.030	50.380	0.075	0.075	0.000	0.000	0.000	0.000
178	C	177	GLU	-1	-0.968	-0.972	54.510	-5.681	-5.681	0.000	0.000	0.000	0.000
179	C	178	TYR	0	0.028	0.020	57.524	0.131	0.131	0.000	0.000	0.000	0.000
180	C	179	GLU	-1	-0.855	-0.927	59.011	-5.083	-5.083	0.000	0.000	0.000	0.000
181	C	180	GLN	0	-0.017	-0.008	59.956	0.112	0.112	0.000	0.000	0.000	0.000
182	C	181	THR	0	-0.013	-0.034	56.739	0.078	0.078	0.000	0.000	0.000	0.000
183	C	182	LYS	1	0.866	0.944	60.151	5.074	5.074	0.000	0.000	0.000	0.000
184	C	183	HIS	0	-0.001	-0.007	61.881	0.071	0.071	0.000	0.000	0.000	0.000
185	C	184	ARG	1	0.903	0.932	58.567	5.461	5.461	0.000	0.000	0.000	0.000
186	C	185	LEU	0	-0.023	-0.003	56.948	-0.025	-0.025	0.000	0.000	0.000	0.000
187	C	186	ARG	1	0.768	0.873	60.898	4.904	4.904	0.000	0.000	0.000	0.000
188	C	187	ASP	-1	-0.904	-0.946	63.795	-4.917	-4.917	0.000	0.000	0.000	0.000
189	C	188	TRP	0	-0.104	-0.051	57.030	-0.027	-0.027	0.000	0.000	0.000	0.000
190	C	189	GLY	0	0.015	0.012	61.332	-0.051	-0.051	0.000	0.000	0.000	0.000
191	C	190	TYR	0	-0.112	-0.085	56.321	-0.006	-0.006	0.000	0.000	0.000	0.000
192	C	191	LYS	1	0.906	0.949	61.381	4.984	4.984	0.000	0.000	0.000	0.000
193	C	192	VAL	0	-0.016	-0.004	60.036	0.011	0.011	0.000	0.000	0.000	0.000
194	C	193	ASN	0	-0.018	-0.010	63.207	0.136	0.136	0.000	0.000	0.000	0.000
195	C	194	ASP	-1	-0.842	-0.908	65.218	-4.770	-4.770	0.000	0.000	0.000	0.000
196	C	195	GLU	-1	-0.907	-0.960	65.976	-4.800	-4.800	0.000	0.000	0.000	0.000
197	C	196	TRP	0	-0.038	-0.031	56.292	-0.018	-0.018	0.000	0.000	0.000	0.000
198	C	197	ASN	0	0.035	0.018	62.722	-0.037	-0.037	0.000	0.000	0.000	0.000
199	C	198	GLU	-1	-0.787	-0.903	58.645	-5.621	-5.621	0.000	0.000	0.000	0.000
200	C	199	GLY	0	-0.001	0.013	60.523	-0.065	-0.065	0.000	0.000	0.000	0.000
201	C	200	SER	0	-0.007	-0.020	61.168	-0.026	-0.026	0.000	0.000	0.000	0.000
202	C	201	ILE	0	0.013	0.012	55.775	-0.090	-0.090	0.000	0.000	0.000	0.000
203	C	202	GLN	0	-0.034	-0.044	56.239	-0.203	-0.203	0.000	0.000	0.000	0.000
204	C	203	GLU	-1	-0.787	-0.853	56.845	-5.428	-5.428	0.000	0.000	0.000	0.000
205	C	204	VAL	0	0.023	0.001	53.888	-0.055	-0.055	0.000	0.000	0.000	0.000
206	C	205	LYS	1	0.868	0.949	51.762	6.026	6.026	0.000	0.000	0.000	0.000
207	C	206	ARG	1	0.787	0.899	52.475	5.382	5.382	0.000	0.000	0.000	0.000
208	C	207	PHE	0	0.010	0.009	52.623	-0.074	-0.074	0.000	0.000	0.000	0.000
209	C	208	LEU	0	-0.020	-0.022	49.012	-0.092	-0.092	0.000	0.000	0.000	0.000
210	C	209	THR	0	-0.023	-0.025	49.249	-0.154	-0.154	0.000	0.000	0.000	0.000
211	C	210	ASP	-1	-0.765	-0.868	49.684	-5.964	-5.964	0.000	0.000	0.000	0.000
212	C	211	TRP	0	-0.026	-0.020	49.497	-0.021	-0.021	0.000	0.000	0.000	0.000
213	C	212	ILE	0	-0.021	-0.023	44.166	-0.120	-0.120	0.000	0.000	0.000	0.000
214	C	213	GLU	-1	-0.980	-0.992	45.642	-6.451	-6.451	0.000	0.000	0.000	0.000
215	C	214	ARG	1	0.863	0.945	47.293	6.091	6.091	0.000	0.000	0.000	0.000
216	C	215	MET	0	-0.032	-0.020	44.958	-0.045	-0.045	0.000	0.000	0.000	0.000
217	C	216	ASP	-1	-0.788	-0.848	40.040	-8.212	-8.212	0.000	0.000	0.000	0.000
218	C	217	PRO	0	-0.068	-0.004	40.753	-0.212	-0.212	0.000	0.000	0.000	0.000
219	C	218	VAL	0	0.003	-0.013	36.031	-0.097	-0.097	0.000	0.000	0.000	0.000
220	C	219	TYR	0	-0.029	-0.055	36.533	-0.071	-0.071	0.000	0.000	0.000	0.000
221	C	220	MET	0	0.003	0.023	39.779	0.240	0.240	0.000	0.000	0.000	0.000
222	C	221	ALA	0	0.011	-0.004	42.437	-0.150	-0.150	0.000	0.000	0.000	0.000
223	C	222	VAL	0	-0.015	-0.008	43.854	0.230	0.230	0.000	0.000	0.000	0.000
224	C	223	SER	0	-0.043	-0.016	44.671	-0.142	-0.142	0.000	0.000	0.000	0.000
225	C	224	LEU	0	0.009	-0.012	45.258	0.197	0.197	0.000	0.000	0.000	0.000
226	C	225	PRO	0	0.017	0.015	47.300	-0.090	-0.090	0.000	0.000	0.000	0.000
227	C	226	PRO	0	-0.032	-0.019	47.809	-0.063	-0.063	0.000	0.000	0.000	0.000
228	C	227	THR	0	-0.030	-0.025	48.888	-0.066	-0.066	0.000	0.000	0.000	0.000
229	C	228	PHE	0	-0.023	0.006	45.374	0.110	0.110	0.000	0.000	0.000	0.000
230	C	229	SER	0	-0.013	-0.019	48.858	-0.079	-0.079	0.000	0.000	0.000	0.000
231	C	230	PHE	0	-0.008	-0.001	47.565	0.032	0.032	0.000	0.000	0.000	0.000
232	C	231	PRO	0	0.036	0.009	48.874	-0.083	-0.083	0.000	0.000	0.000	0.000
233	C	232	GLU	-1	-0.778	-0.835	51.545	-6.012	-6.012	0.000	0.000	0.000	0.000
234	C	233	GLU	-1	-0.819	-0.892	54.334	-5.589	-5.589	0.000	0.000	0.000	0.000
235	C	234	SER	0	-0.059	-0.070	54.949	0.111	0.111	0.000	0.000	0.000	0.000
236	C	235	ASN	0	-0.004	-0.021	56.811	-0.036	-0.036	0.000	0.000	0.000	0.000
237	C	236	ARG	1	0.901	0.960	50.262	6.166	6.166	0.000	0.000	0.000	0.000
238	C	237	GLY	0	0.020	0.016	51.981	-0.113	-0.113	0.000	0.000	0.000	0.000
239	C	238	ARG	1	0.856	0.918	52.670	5.402	5.402	0.000	0.000	0.000	0.000
240	C	239	ILE	0	0.019	0.016	51.903	-0.048	-0.048	0.000	0.000	0.000	0.000
241	C	240	ILE	0	-0.016	-0.012	47.468	-0.085	-0.085	0.000	0.000	0.000	0.000
242	C	241	ARG	1	0.774	0.856	49.312	5.761	5.761	0.000	0.000	0.000	0.000
243	C	242	ASP	-1	-0.749	-0.834	51.026	-5.917	-5.917	0.000	0.000	0.000	0.000
244	C	243	CYS	0	-0.104	-0.054	52.073	0.053	0.053	0.000	0.000	0.000	0.000
245	C	244	LEU	0	0.021	0.010	45.235	-0.064	-0.064	0.000	0.000	0.000	0.000
246	C	245	LEU	0	0.026	0.028	43.963	-0.129	-0.129	0.000	0.000	0.000	0.000
247	C	246	PRO	0	0.036	0.014	45.380	-0.136	-0.136	0.000	0.000	0.000	0.000
248	C	247	VAL	0	-0.020	-0.005	46.741	-0.043	-0.043	0.000	0.000	0.000	0.000
249	C	248	ALA	0	0.019	0.006	42.385	-0.084	-0.084	0.000	0.000	0.000	0.000
250	C	249	GLU	-1	-0.892	-0.936	41.811	-7.558	-7.558	0.000	0.000	0.000	0.000
251	C	250	LYS	1	0.898	0.952	42.065	6.441	6.441	0.000	0.000	0.000	0.000
252	C	251	HIS	0	-0.062	-0.040	42.651	0.069	0.069	0.000	0.000	0.000	0.000
253	C	252	ASN	0	-0.011	-0.005	35.262	-0.205	-0.205	0.000	0.000	0.000	0.000
254	C	253	ILE	0	0.009	0.020	37.664	-0.245	-0.245	0.000	0.000	0.000	0.000
255	C	254	PRO	0	-0.031	-0.018	35.552	0.155	0.155	0.000	0.000	0.000	0.000
256	C	255	PHE	0	0.005	-0.002	38.652	0.204	0.204	0.000	0.000	0.000	0.000
257	C	256	ALA	0	0.010	0.004	39.296	-0.171	-0.171	0.000	0.000	0.000	0.000
258	C	257	MET	0	-0.042	-0.015	40.266	0.318	0.318	0.000	0.000	0.000	0.000
259	C	258	MET	0	0.005	0.005	40.515	-0.245	-0.245	0.000	0.000	0.000	0.000
260	C	259	ILE	0	0.014	0.002	41.941	0.250	0.250	0.000	0.000	0.000	0.000
261	C	260	GLY	0	0.048	0.020	43.255	-0.145	-0.145	0.000	0.000	0.000	0.000
262	C	261	VAL	0	0.023	0.006	45.899	0.066	0.066	0.000	0.000	0.000	0.000
263	C	262	LYS	1	0.910	0.950	48.022	5.998	5.998	0.000	0.000	0.000	0.000
264	C	263	LYS	1	0.852	0.892	50.639	6.369	6.369	0.000	0.000	0.000	0.000
265	C	264	ARG	1	0.933	0.960	53.157	5.836	5.836	0.000	0.000	0.000	0.000
266	C	265	VAL	0	-0.014	-0.004	54.271	0.116	0.116	0.000	0.000	0.000	0.000
267	C	266	HIS	0	0.003	0.004	56.492	0.107	0.107	0.000	0.000	0.000	0.000
268	C	267	PRO	0	0.007	-0.012	57.722	-0.048	-0.048	0.000	0.000	0.000	0.000
269	C	268	ALA	0	0.028	0.026	59.304	-0.020	-0.020	0.000	0.000	0.000	0.000
270	C	269	LEU	0	0.034	0.025	54.886	0.009	0.009	0.000	0.000	0.000	0.000
271	C	270	GLY	0	0.036	0.023	55.305	-0.095	-0.095	0.000	0.000	0.000	0.000
272	C	271	ASP	-1	-0.859	-0.932	50.563	-6.339	-6.339	0.000	0.000	0.000	0.000
273	C	272	ALA	0	-0.058	-0.024	50.833	-0.147	-0.147	0.000	0.000	0.000	0.000
274	C	273	GLY	0	-0.014	0.006	52.233	0.024	0.024	0.000	0.000	0.000	0.000
275	C	274	ASP	-1	-0.784	-0.877	50.164	-6.224	-6.224	0.000	0.000	0.000	0.000
276	C	275	PHE	0	-0.011	-0.011	49.886	-0.040	-0.040	0.000	0.000	0.000	0.000
277	C	276	VAL	0	0.031	0.020	44.726	-0.052	-0.052	0.000	0.000	0.000	0.000
278	C	277	GLY	0	-0.021	-0.025	47.149	0.180	0.180	0.000	0.000	0.000	0.000
279	C	278	LYS	1	0.762	0.876	42.413	7.414	7.414	0.000	0.000	0.000	0.000
280	C	279	ALA	0	0.025	0.016	44.537	0.176	0.176	0.000	0.000	0.000	0.000
281	C	280	SER	0	-0.018	-0.003	45.202	-0.147	-0.147	0.000	0.000	0.000	0.000
282	C	281	MET	0	0.022	0.015	38.804	-0.038	-0.038	0.000	0.000	0.000	0.000
283	C	282	ASP	-1	-0.844	-0.919	43.020	-7.007	-7.007	0.000	0.000	0.000	0.000
284	C	283	GLY	0	0.014	0.008	45.123	-0.017	-0.017	0.000	0.000	0.000	0.000
285	C	284	VAL	0	-0.018	-0.020	39.646	-0.025	-0.025	0.000	0.000	0.000	0.000
286	C	285	GLU	-1	-0.840	-0.908	40.508	-7.686	-7.686	0.000	0.000	0.000	0.000
287	C	286	HIS	0	0.006	0.004	41.574	-0.067	-0.067	0.000	0.000	0.000	0.000
288	C	287	LEU	0	-0.042	-0.024	42.937	0.013	0.013	0.000	0.000	0.000	0.000
289	C	288	LEU	0	-0.037	-0.007	36.668	-0.069	-0.069	0.000	0.000	0.000	0.000
290	C	289	ARG	1	0.793	0.872	39.730	7.319	7.319	0.000	0.000	0.000	0.000
291	C	290	GLU	-1	-0.896	-0.947	41.301	-7.154	-7.154	0.000	0.000	0.000	0.000
292	C	291	TYR	0	-0.025	-0.012	42.773	0.194	0.194	0.000	0.000	0.000	0.000
293	C	292	PRO	0	0.011	0.012	38.589	-0.167	-0.167	0.000	0.000	0.000	0.000
294	C	293	ASN	0	-0.050	-0.038	37.794	-0.410	-0.410	0.000	0.000	0.000	0.000
295	C	294	ASN	0	-0.070	-0.031	39.338	0.075	0.075	0.000	0.000	0.000	0.000
296	C	295	LYS	1	0.874	0.950	33.771	9.188	9.188	0.000	0.000	0.000	0.000
297	C	296	PHE	0	0.005	-0.004	36.576	0.243	0.243	0.000	0.000	0.000	0.000
298	C	297	LEU	0	0.006	0.012	33.500	-0.291	-0.291	0.000	0.000	0.000	0.000
299	C	298	VAL	0	-0.013	-0.016	35.647	0.305	0.305	0.000	0.000	0.000	0.000
300	C	299	THR	0	-0.006	0.000	35.662	-0.213	-0.213	0.000	0.000	0.000	0.000
301	C	300	MET	0	-0.017	-0.019	37.650	0.218	0.218	0.000	0.000	0.000	0.000
302	C	301	LEU	0	-0.009	0.004	39.324	-0.135	-0.135	0.000	0.000	0.000	0.000
303	C	302	SER	0	-0.041	-0.016	42.048	0.024	0.024	0.000	0.000	0.000	0.000
304	C	303	ARG	1	0.901	0.908	37.362	8.112	8.112	0.000	0.000	0.000	0.000
305	C	304	GLU	-1	-0.897	-0.962	38.859	-7.824	-7.824	0.000	0.000	0.000	0.000
306	C	305	ASN	0	-0.031	-0.029	40.113	0.186	0.186	0.000	0.000	0.000	0.000
307	C	306	GLN	0	0.000	-0.019	34.848	-0.382	-0.382	0.000	0.000	0.000	0.000
308	C	307	HIS	0	0.034	0.021	32.719	-0.061	-0.061	0.000	0.000	0.000	0.000
309	C	308	GLU	-1	-0.753	-0.878	34.426	-7.952	-7.952	0.000	0.000	0.000	0.000
310	C	309	LEU	0	0.025	0.009	34.692	-0.028	-0.028	0.000	0.000	0.000	0.000
311	C	310	VAL	0	0.004	0.006	29.516	-0.170	-0.170	0.000	0.000	0.000	0.000
312	C	311	VAL	0	-0.041	-0.027	31.543	-0.255	-0.255	0.000	0.000	0.000	0.000
313	C	312	LEU	0	-0.005	-0.004	33.480	-0.070	-0.070	0.000	0.000	0.000	0.000
314	C	313	ALA	0	0.041	0.018	30.763	-0.012	-0.012	0.000	0.000	0.000	0.000
315	C	314	ARG	1	0.856	0.919	25.553	11.431	11.431	0.000	0.000	0.000	0.000
316	C	315	LYS	1	0.781	0.907	30.608	9.566	9.566	0.000	0.000	0.000	0.000
317	C	316	PHE	0	0.043	0.025	33.390	0.084	0.084	0.000	0.000	0.000	0.000
318	C	317	SER	0	0.028	0.014	30.077	0.030	0.030	0.000	0.000	0.000	0.000
319	C	318	ASN	0	-0.012	-0.002	31.492	-0.338	-0.338	0.000	0.000	0.000	0.000
320	C	319	LEU	0	-0.008	-0.011	33.487	0.274	0.274	0.000	0.000	0.000	0.000
321	C	320	MET	0	-0.032	0.013	27.427	-0.414	-0.414	0.000	0.000	0.000	0.000
322	C	321	ILE	0	-0.015	-0.012	30.142	0.321	0.321	0.000	0.000	0.000	0.000
323	C	322	PHE	0	0.039	0.000	30.857	-0.339	-0.339	0.000	0.000	0.000	0.000
324	C	323	GLY	0	0.057	0.052	31.949	0.299	0.299	0.000	0.000	0.000	0.000
325	C	324	CYS	0	-0.031	0.007	31.975	-0.043	-0.043	0.000	0.000	0.000	0.000
326	C	325	TRP	0	0.011	-0.004	34.880	0.208	0.208	0.000	0.000	0.000	0.000
327	C	326	TRP	0	0.019	0.001	38.410	0.135	0.135	0.000	0.000	0.000	0.000
328	C	327	PHE	0	0.007	0.008	40.892	-0.060	-0.060	0.000	0.000	0.000	0.000
329	C	328	MET	0	-0.044	-0.016	37.061	-0.056	-0.056	0.000	0.000	0.000	0.000
330	C	329	ASN	0	-0.002	0.020	36.066	-0.439	-0.439	0.000	0.000	0.000	0.000
331	C	330	ASN	0	0.000	-0.013	37.068	0.154	0.154	0.000	0.000	0.000	0.000
332	C	331	PRO	0	0.038	0.010	33.933	-0.155	-0.155	0.000	0.000	0.000	0.000
333	C	332	GLU	-1	-0.899	-0.945	33.212	-9.346	-9.346	0.000	0.000	0.000	0.000
334	C	333	ILE	0	-0.033	-0.017	34.001	-0.173	-0.173	0.000	0.000	0.000	0.000
335	C	334	ILE	0	0.057	0.012	30.314	-0.225	-0.225	0.000	0.000	0.000	0.000
336	C	335	ASN	0	0.044	0.044	28.834	-0.821	-0.821	0.000	0.000	0.000	0.000
337	C	336	GLU	-1	-0.790	-0.854	29.270	-9.232	-9.232	0.000	0.000	0.000	0.000
338	C	337	MET	0	-0.050	-0.017	30.532	-0.090	-0.090	0.000	0.000	0.000	0.000
339	C	338	THR	0	-0.004	-0.019	25.273	-0.267	-0.267	0.000	0.000	0.000	0.000
340	C	339	ARG	1	0.811	0.886	24.307	11.857	11.857	0.000	0.000	0.000	0.000
341	C	340	MET	0	0.014	0.001	26.181	-0.193	-0.193	0.000	0.000	0.000	0.000
342	C	341	ARG	1	0.856	0.930	27.517	10.056	10.056	0.000	0.000	0.000	0.000
343	C	342	MET	0	0.006	0.014	20.898	-0.420	-0.420	0.000	0.000	0.000	0.000
344	C	343	GLU	-1	-0.895	-0.942	22.651	-13.022	-13.022	0.000	0.000	0.000	0.000
345	C	344	MET	0	-0.065	-0.023	24.260	0.104	0.104	0.000	0.000	0.000	0.000
346	C	345	LEU	0	-0.007	0.010	24.800	0.188	0.188	0.000	0.000	0.000	0.000
347	C	346	GLY	0	0.030	0.045	20.569	-0.378	-0.378	0.000	0.000	0.000	0.000
348	C	347	THR	0	0.049	-0.002	17.815	0.536	0.536	0.000	0.000	0.000	0.000
349	C	348	SER	0	-0.075	-0.036	20.961	0.509	0.509	0.000	0.000	0.000	0.000
350	C	349	PHE	0	0.007	-0.003	23.729	0.672	0.672	0.000	0.000	0.000	0.000
351	C	350	ILE	0	0.064	0.033	25.839	-0.394	-0.394	0.000	0.000	0.000	0.000
352	C	351	PRO	0	-0.019	-0.012	25.493	0.425	0.425	0.000	0.000	0.000	0.000
353	C	352	GLN	0	-0.001	-0.029	28.345	0.435	0.435	0.000	0.000	0.000	0.000
354	C	353	HIS	0	-0.042	-0.019	31.187	-0.344	-0.344	0.000	0.000	0.000	0.000
355	C	354	SER	0	-0.010	-0.034	34.014	0.223	0.223	0.000	0.000	0.000	0.000
356	C	355	ASP	-1	-0.782	-0.919	36.438	-7.710	-7.710	0.000	0.000	0.000	0.000
357	C	356	ALA	0	-0.048	-0.008	39.266	0.212	0.212	0.000	0.000	0.000	0.000
358	C	357	ARG	1	0.869	0.922	40.959	6.884	6.884	0.000	0.000	0.000	0.000
359	C	358	VAL	0	-0.004	0.024	43.848	0.126	0.126	0.000	0.000	0.000	0.000
360	C	359	LEU	0	0.048	0.011	40.501	-0.208	-0.208	0.000	0.000	0.000	0.000
361	C	360	GLU	-1	-0.713	-0.869	40.316	-7.580	-7.580	0.000	0.000	0.000	0.000
362	C	361	GLN	0	0.018	-0.002	39.511	-0.283	-0.283	0.000	0.000	0.000	0.000
363	C	362	LEU	0	-0.015	0.005	35.578	-0.209	-0.209	0.000	0.000	0.000	0.000
364	C	363	ILE	0	0.029	0.014	34.827	-0.328	-0.328	0.000	0.000	0.000	0.000
365	C	364	TYR	0	0.024	0.017	34.430	-0.279	-0.279	0.000	0.000	0.000	0.000
366	C	365	LYS	1	0.830	0.936	34.670	7.985	7.985	0.000	0.000	0.000	0.000
367	C	366	TRP	0	-0.022	-0.008	28.991	-0.444	-0.444	0.000	0.000	0.000	0.000
368	C	367	HIS	0	0.028	0.026	30.145	-0.418	-0.418	0.000	0.000	0.000	0.000
369	C	368	HIS	0	-0.028	-0.026	30.204	-0.261	-0.261	0.000	0.000	0.000	0.000
370	C	369	SER	0	0.012	0.004	30.104	-0.165	-0.165	0.000	0.000	0.000	0.000
371	C	370	LYS	1	0.852	0.935	25.454	11.928	11.928	0.000	0.000	0.000	0.000
372	C	371	SER	0	-0.069	-0.033	25.382	-0.478	-0.478	0.000	0.000	0.000	0.000
373	C	372	ILE	0	0.059	0.033	25.681	-0.438	-0.438	0.000	0.000	0.000	0.000
374	C	373	ILE	0	-0.006	-0.009	23.125	-0.376	-0.376	0.000	0.000	0.000	0.000
375	C	374	ALA	0	0.014	0.006	21.416	-0.699	-0.699	0.000	0.000	0.000	0.000
376	C	375	GLU	-1	-0.973	-0.986	21.038	-12.439	-12.439	0.000	0.000	0.000	0.000
377	C	376	VAL	0	-0.030	-0.017	22.016	-0.437	-0.437	0.000	0.000	0.000	0.000
378	C	377	LEU	0	0.022	0.003	17.837	-0.534	-0.534	0.000	0.000	0.000	0.000
379	C	378	ILE	0	-0.056	-0.018	17.364	-1.027	-1.027	0.000	0.000	0.000	0.000
380	C	379	ASP	-1	-0.781	-0.878	17.402	-14.695	-14.695	0.000	0.000	0.000	0.000
381	C	380	LYS	1	0.841	0.917	18.096	13.909	13.909	0.000	0.000	0.000	0.000
382	C	381	TYR	0	-0.040	-0.059	12.847	-0.572	-0.572	0.000	0.000	0.000	0.000
383	C	382	ASP	-1	-0.824	-0.903	13.360	-19.949	-19.949	0.000	0.000	0.000	0.000
384	C	383	ASP	-1	-0.912	-0.951	15.075	-16.332	-16.332	0.000	0.000	0.000	0.000
385	C	384	ILE	0	-0.058	-0.035	11.898	-0.250	-0.250	0.000	0.000	0.000	0.000
386	C	385	LEU	0	-0.022	0.002	8.882	-1.741	-1.741	0.000	0.000	0.000	0.000
387	C	386	GLN	0	-0.078	-0.048	11.771	-0.545	-0.545	0.000	0.000	0.000	0.000
388	C	387	ALA	0	-0.079	-0.029	13.714	0.512	0.512	0.000	0.000	0.000	0.000
389	C	388	GLY	0	-0.021	-0.006	10.026	0.039	0.039	0.000	0.000	0.000	0.000
390	C	389	TRP	0	-0.050	-0.022	8.047	-2.760	-2.760	0.000	0.000	0.000	0.000
392	C	391	VAL	0	0.028	0.023	5.825	0.799	0.799	0.000	0.000	0.000	0.000
394	C	393	GLU	-1	-0.837	-0.940	7.582	-19.706	-19.706	0.000	0.000	0.000	0.000
395	C	394	GLU	-1	-0.857	-0.929	9.374	-21.501	-21.501	0.000	0.000	0.000	0.000
396	C	395	GLU	-1	-0.885	-0.909	7.700	-35.937	-35.937	0.000	0.000	0.000	0.000
397	C	396	ILE	0	0.023	0.022	11.364	2.076	2.076	0.000	0.000	0.000	0.000
398	C	397	LYS	1	0.832	0.901	13.619	23.322	23.322	0.000	0.000	0.000	0.000
399	C	398	ARG	1	0.817	0.901	11.419	24.982	24.982	0.000	0.000	0.000	0.000
400	C	399	ASP	-1	-0.752	-0.834	14.476	-20.297	-20.297	0.000	0.000	0.000	0.000
401	C	400	VAL	0	-0.010	-0.005	17.303	1.249	1.249	0.000	0.000	0.000	0.000
402	C	401	ALA	0	0.032	0.017	18.916	0.985	0.985	0.000	0.000	0.000	0.000
403	C	402	ASP	-1	-0.908	-0.956	18.950	-15.483	-15.483	0.000	0.000	0.000	0.000
404	C	403	LEU	0	-0.028	-0.016	20.402	0.808	0.808	0.000	0.000	0.000	0.000
405	C	404	PHE	0	-0.041	-0.033	22.920	0.708	0.708	0.000	0.000	0.000	0.000
406	C	405	SER	0	0.016	0.001	24.753	0.403	0.403	0.000	0.000	0.000	0.000
407	C	406	ARG	1	0.960	0.982	17.728	16.229	16.229	0.000	0.000	0.000	0.000
408	C	407	ASN	0	-0.064	-0.048	23.275	0.070	0.070	0.000	0.000	0.000	0.000
409	C	408	PHE	0	-0.003	-0.001	25.959	0.411	0.411	0.000	0.000	0.000	0.000
410	C	409	TRP	0	0.037	0.029	27.709	0.552	0.552	0.000	0.000	0.000	0.000
411	C	410	ARG	1	0.985	0.988	23.520	13.404	13.404	0.000	0.000	0.000	0.000
412	C	411	PHE	0	-0.043	-0.007	27.923	0.156	0.156	0.000	0.000	0.000	0.000
413	C	412	VAL	0	-0.017	-0.018	30.568	0.346	0.346	0.000	0.000	0.000	0.000
414	C	413	GLY	0	-0.069	-0.021	31.272	0.279	0.279	0.000	0.000	0.000	0.000
415	C	414	ARG	1	0.729	0.814	31.364	8.729	8.729	0.000	0.000	0.000	0.000
416	C	415	ASN	0	-0.045	-0.043	29.417	-0.336	-0.336	0.000	0.000	0.000	0.000
417	C	416	ASP	-2	-1.843	-1.890	25.288	-23.629	-23.629	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:SER)